AG003SN1

877877-35-5 | N-{4-[(2-tert-butylbenzene)sulfonyl]phenyl}-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide

AG003SN1

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CAS Number	877877-35-5
Catalog Number	AG003SN1(AGN-PC-009GUY)
Chemical Name	N-{4-[(2-tert-butylbenzene)sulfonyl]phenyl}-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide
IUPAC Name	N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
InChI	InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
InChI Key	PQAPVTKIEGUPRN-UHFFFAOYSA-N
MDL Number	MFCD17010275
Molecular Formula	C33H35NO6S
Molecular Weight	573.6991
SMILES	O=C(NC1=CC=C(S(=O)(C2=CC=CC=C2C(C)(C)C)=O)C=C1)C3=CC(CC4=CC=CC=C4C(C)C)=C(O)C(O)=C3O
Synonyms	TW-37, 877877-35-5, N-[4-(2-tert-Butylphenylsulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide, tw 37, CHEMBL217354, N-(4-((2-(tert-butyl)phenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide, N-(4-(2-tert-butylphenylsulfonyl)phenyl)-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide, N-(4-((2-Tert-Butylphenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-((2-isopropylphenyl)methyl)benzamide, N-[4-[(2-tert-Butylphenyl)sulfonyl]phenyl]-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide, MLS006010425, SCHEMBL687266, CHEBI:95008, DTXSID10466395, BCPP000030, HMS3651I03, TW-37/TW37, EX-A2173, ABP000129, BDBM50196032, BS0321, MFCD17010275, s1121, ZINC29464717, AKOS015966872, CS-0155, RL05469, SB19398, TRA0096142, NCGC00263208-01, AN-16847, BC660007, CS-11194, HY-12020, SMR004701450, SY008562, RT-016150, FT-0761754, SW218144-2, X7537, EC-000.2360, W-5667, MFCD17010275 (95+%), J-523014, BRD-K28360340-001-01-8, TW37, TW 37, 877877-35-5, (N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide, 5-(2-isopropylbenzyl)-N-(4-(2-tert-butylphenylsulfonyl)phenyl)-2,3,4-trihydroxybenzamide, n-(4-((2-tert-butylphenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-((2-isopropylphenyl)methyl)benzamide;tw-37, N-[(2-tert-butyl-benzenesulfonyl)-phenyl]-2,3,4-trihydroxy-5-(2-isopropyl-benzyl)-benzamide, N-[4-(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide, N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide, N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide, N-[4-[[2-(1,1-Dimethylethyl)phenyl]sulfonyl]phenyl]-2,3,4-trihydroxy-5-[[2-(1-methylethyl)phenyl]methyl]benzamide, N-{4-[(2-tert-butylbenzene)sulfonyl]phenyl}-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide, Bcl-2 Inhibitor, D00LHS, cc-342, C33H35NO6S, CID11455910, A4195, A4234, A10955, 2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]-N-[4-(2-tert-butylphenyl)sulfonylphenyl]benzamide, 209984-56-5, DBZ,

Complexity	963
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	573.219g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	573.704g/mol
Monoisotopic Mass	573.219g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	132A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	7.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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