AG00AP31

170569-86-5 | 4-[5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE

AG00AP31

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CAS Number	170569-86-5
Catalog Number	AG00AP31(AGN-PC-0Q9P08)
Chemical Name	4-[5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE
IUPAC Name	4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
InChI	InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
InChI Key	NSQNZEUFHPTJME-UHFFFAOYSA-N
MDL Number	MFCD00941297
Molecular Formula	C16H11ClF3N3O2S
Molecular Weight	401.7906
SMILES	O=S(C1=CC=C(N2N=C(C(F)(F)F)C=C2C3=CC=C(Cl)C=C3)C=C1)(N)=O
UNII	9HGW1H8S2M
Synonyms	4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, SC 236, SC 58236, SC-236, SC-58236, SC236, SC58236, 170569-86-5, SC-236, SC 236, SC236, SC-58236, SC 58236, 4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, 4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide, CHEMBL282093, 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide, NSQNZEUFHPTJME-UHFFFAOYSA-N, UNII-9HGW1H8S2M, 9HGW1H8S2M, SCHEMBL215932, CTK6G9656, GTPL10242, DTXSID80432082, HMS3262A06, ZINC600558, Tox21_500722, BDBM50057527, AKOS024457872, compound 1f [PMID: 9135032], API0008437, CCG-222026, NCGC00261407-01, NCGC00370982-02, LS-31451, RT-015669, SC-236, >=98% (HPLC), B7533, FT-0674529, J-010629, 4-[5(4-chlorophenyl)-3-trifluoromethyl-1H-pyrazol-1yl]benzenesulfonamide, 4-[5-(4-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide, 4-[5-(4-chlorophenyl)-3-trifluoromethyl-1h-pyrazol-1-yl]benzenesulfonamide, 4-[5-(4-chlorophenyl)-3-trifluoromethyl-1H-pyrazol-1yl]benzenesulfonamide, 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide, 4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide, D03NZV, SC-791, SC-872, CID9865808, SC58236, COX-2 inhibitors (anticancer), Pfizer, COX-2 inhibitors (anticancer), Pharmacia, C119130,

Complexity	583
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	401.021g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	401.788g/mol
Monoisotopic Mass	401.021g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	86.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅲ
Precautionary statements	P301+P310
UN Code	UN 2811

Certificate of Analysis

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