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Summary Geometry Related PDB entries

A1CXJ

Summary

Name:	(3P)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenoxy]benzene-1-sulfonamide
Formula:	C18 H16 F3 N3 O3 S
Formal charge:	0
Formula weight:	411.398 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3P)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenoxy]benzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	~{N}-methyl-3-(1-methylpyrazol-4-yl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1cc(ccc1Oc1ccc(cc1)C(F)(F)F)S(=O)(=O)NC
InChI	InChI	1.06	InChI=1S/C18H16F3N3O3S/c1-22-28(25,26)15-7-8-17(16(9-15)12-10-23-24(2)11-12)27-14-5-3-13(4-6-14)18(19,20)21/h3-11,22H,1-2H3
InChIKey	InChI	1.06	OVXUIMGGHDTEDI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[S](=O)(=O)c1ccc(Oc2ccc(cc2)C(F)(F)F)c(c1)c3cnn(C)c3
SMILES	CACTVS	3.385	CN[S](=O)(=O)c1ccc(Oc2ccc(cc2)C(F)(F)F)c(c1)c3cnn(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CNS(=O)(=O)c1ccc(c(c1)c2cnn(c2)C)Oc3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CNS(=O)(=O)c1ccc(c(c1)c2cnn(c2)C)Oc3ccc(cc3)C(F)(F)F

250359

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