AG00396Z

592542-59-1 | N-[2-Methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]glycine

AG00396Z

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CAS Number	592542-59-1
Catalog Number	AG00396Z(AGN-PC-0SRU5C)
Chemical Name	N-[2-Methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]glycine
IUPAC Name	2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
InChI	InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
InChI Key	OWBFCJROIKNMGD-BQYQJAHWSA-N
MDL Number	MFCD09038489
Molecular Formula	C21H25NO8S
Molecular Weight	451.4901
SMILES	COC1=C(C=C(C=C1)CS(=O)(=O)C=CC1=C(C=C(C=C1OC)OC)OC)NCC(=O)O
UNII	67DOW7F9GL
Synonyms	(N-(2-methyloxy-5-(2',4',6'-trimethoxystyrylsulfonyl)methylenephenyl)amino)acetic acid, N-(2-Methoxy-5-((((E)-2-(2,4,6-trimethoxyphenyl)vinyl)sulfonyl)methyl)phenyl)glycine, ON 01910, ON 01910.Na, ON-01910, ON01910, rigosertib, rigosertib sodium, sodium (N-(2-methyloxy-5-(2',4',6'-trimethoxystyrylsulfonyl)methylenephenyl)amino)acetate, Rigosertib, 592542-59-1, UNII-67DOW7F9GL, 67DOW7F9GL, N-[2-Methoxy-5-({[(E)-2-(2,4,6-Trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, ON-01910.Na, Rigosertib [USAN:INN], 6FS, Rigosertib (USAN), AC1OCFT5, Estybon (proposed trade name), SCHEMBL498623, SCHEMBL498624, GTPL7833, CHEMBL1241855, ON01910.Na, DTXSID30207984, CHEBI:124939, OWBFCJROIKNMGD-BQYQJAHWSA-N, 1910 Na, BCP08296, ZINC3942646, 4006AH, BDBM50060917, AKOS015966442, DB12146, SB16468, (E)-2-((2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)amino)acetic acid, 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]acetic Acid, AS-35249, AB0107341, D10154, ON-01910;ON01910;ON 01910, BRD-K55187425-236-01-1, (e)-2-(5-((2,4,6-trimethoxystyrylsulfonyl)methyl)-2-methoxyphenylamino)acetic acid, 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid, N-(2-Methoxy-5-((((1E)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl) phenyl)glycine, N-[2-Methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]glycine, Glycine, N-(2-methoxy-5-((((1E)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl) methyl)phenyl)-, Glycine, N-[2-Methoxy-5-[[[(1E)-2-(2,4,6-triMethoxyphenyl)ethenyl]sulfonyl]Methyl]phenyl]-, ON-01910|||2-[2-Methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid, Rigosertib [USAN], D0KF9Q, C21H25NO8S, ON-01910, CID6918736, ON 01910, B1288,

Complexity	678
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	451.13g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	451.49g/mol
Monoisotopic Mass	451.13g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	129A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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