4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide

C24H31F2N5O3S — CID 170648383

IUPAC4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2CCC(F)(F)CC2)nn1C)C(C)(C)C
InChIInChI=1S/C24H31F2N5O3S/c1-15(23(2,3)4)28-22(32)21-20(30-35(33,34)18-8-6-16(14-27)7-9-18)19(29-31(21)5)17-10-12-24(25,26)13-11-17/h6-9,15,17,30H,10-13H2,1-5H3,(H,28,32)/t15-/m0/s1
InChIKeySNKXEMNJYCBXIU-HNNXBMFYSA-N
MW507.61 g/mol
LogP4.55
Rot. Bonds6

About 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide

4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 170648383) has the molecular formula C24H31F2N5O3S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID170648383
Molecular FormulaC24H31F2N5O3S
Molecular Weight507.61 g/mol
Exact Mass507.21
IUPAC Name4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2CCC(F)(F)CC2)nn1C)C(C)(C)C
InChIInChI=1S/C24H31F2N5O3S/c1-15(23(2,3)4)28-22(32)21-20(30-35(33,34)18-8-6-16(14-27)7-9-18)19(29-31(21)5)17-10-12-24(25,26)13-11-17/h6-9,15,17,30H,10-13H2,1-5H3,(H,28,32)/t15-/m0/s1
InChIKeySNKXEMNJYCBXIU-HNNXBMFYSA-N
XLogP4.55
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
N-(2-Dimethylamino-ethyl)-4-(1,3-dimethyl-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-benzenesulfonamide
CID 136044161
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170553534
4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170553547
4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170553567
4-[(4-chlorophenyl)sulfonylamino]-3-[2-(difluoromethyl)phenyl]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170553571
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170648386
1-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-5-carboxamide
CID 155542117
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide
CID 170648397
4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
CID 170670681
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
CID 170670720

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (CID 170648383) is 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2CCC(F)(F)CC2)nn1C)C(C)(C)C.
What is the InChIKey of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is SNKXEMNJYCBXIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31F2N5O3S/c1-15(23(2,3)4)28-22(32)21-20(30-35(33,34)18-8-6-16(14-27)7-9-18)19(29-31(21)5)17-10-12-24(25,26)13-11-17/h6-9,15,17,30H,10-13H2,1-5H3,(H,28,32)/t15-/m0/s1.
What are the key properties of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170648383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).