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

C25H35N5O4S — CID 170670720

IUPAC4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
SMILESCOC1CCC(c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H35N5O4S/c1-16(25(2,3)4)27-24(31)23-22(29-35(32,33)20-13-7-17(15-26)8-14-20)21(28-30(23)5)18-9-11-19(34-6)12-10-18/h7-8,13-14,16,18-19,29H,9-12H2,1-6H3,(H,27,31)/t16-,18?,19?/m0/s1
InChIKeyPRYWEBISSLNXAP-IVMQYODDSA-N
MW501.65 g/mol
LogP3.93
Rot. Bonds7

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

4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide (PubChem CID 170670720) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
PubChem CID170670720
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Name4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
SMILESCOC1CCC(c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H35N5O4S/c1-16(25(2,3)4)27-24(31)23-22(29-35(32,33)20-13-7-17(15-26)8-14-20)21(28-30(23)5)18-9-11-19(34-6)12-10-18/h7-8,13-14,16,18-19,29H,9-12H2,1-6H3,(H,27,31)/t16-,18?,19?/m0/s1
InChIKeyPRYWEBISSLNXAP-IVMQYODDSA-N
XLogP3.93
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-cyano-2-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170553547
4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170648383
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170648386
N-[(2S)-3,3-dimethylbutan-2-yl]-3-[2-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
CID 170553527
4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide
CID 170553528
4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide
CID 170553529
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-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
CID 170670717
N-tert-butyl-3-(4-methoxycyclohexyl)-N,1-dimethyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
CID 171034417
4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170553523
4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170648385

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide (CID 170670720) is 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide is COC1CCC(c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is PRYWEBISSLNXAP-IVMQYODDSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-16(25(2,3)4)27-24(31)23-22(29-35(32,33)20-13-7-17(15-26)8-14-20)21(28-30(23)5)18-9-11-19(34-6)12-10-18/h7-8,13-14,16,18-19,29H,9-12H2,1-6H3,(H,27,31)/t16-,18?,19?/m0/s1.
What are the key properties of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide?
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170670720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).