3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C24H25ClN6O3S — CID 91819675

IUPAC3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C24H25ClN6O3S/c25-18-7-5-16(6-8-18)14-28-35(33,34)20-11-9-19(10-12-20)29-24-21(23(27)32)15-31(30-24)22-4-2-1-3-17(22)13-26/h5-12,15,17,22,28H,1-4,14H2,(H2,27,32)(H,29,30)/t17-,22+/m1/s1
InChIKeyQNLUXROEAMYXSF-VGSWGCGISA-N
MW513.02 g/mol
LogP4.11
Rot. Bonds8

About 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 91819675) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID91819675
Molecular FormulaC24H25ClN6O3S
Molecular Weight513.02 g/mol
Exact Mass512.14
IUPAC Name3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C24H25ClN6O3S/c25-18-7-5-16(6-8-18)14-28-35(33,34)20-11-9-19(10-12-20)29-24-21(23(27)32)15-31(30-24)22-4-2-1-3-17(22)13-26/h5-12,15,17,22,28H,1-4,14H2,(H2,27,32)(H,29,30)/t17-,22+/m1/s1
InChIKeyQNLUXROEAMYXSF-VGSWGCGISA-N
XLogP4.11
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
N-(2-methylcyclohexyl)-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57399909
3-Anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462239
1-[4-(3-Chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462314
1-[4-Anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
1-(2-Cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 89463951
1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 89470776
3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide
CID 89470981
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471175
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 89471230
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 89471261

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 91819675) is 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is QNLUXROEAMYXSF-VGSWGCGISA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c25-18-7-5-16(6-8-18)14-28-35(33,34)20-11-9-19(10-12-20)29-24-21(23(27)32)15-31(30-24)22-4-2-1-3-17(22)13-26/h5-12,15,17,22,28H,1-4,14H2,(H2,27,32)(H,29,30)/t17-,22+/m1/s1.
What are the key properties of 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 91819675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).