4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide

C23H31N5O4S — CID 170648397

IUPAC4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2CCOCC2)nn1C)C(C)(C)C
InChIInChI=1S/C23H31N5O4S/c1-15(23(2,3)4)25-22(29)21-20(19(26-28(21)5)17-10-12-32-13-11-17)27-33(30,31)18-8-6-16(14-24)7-9-18/h6-9,15,17,27H,10-13H2,1-5H3,(H,25,29)/t15-/m0/s1
InChIKeyNZZOURBABCOUJL-HNNXBMFYSA-N
MW473.60 g/mol
LogP3.15
Rot. Bonds6

About 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide

4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide (PubChem CID 170648397) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide
PubChem CID170648397
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2CCOCC2)nn1C)C(C)(C)C
InChIInChI=1S/C23H31N5O4S/c1-15(23(2,3)4)25-22(29)21-20(19(26-28(21)5)17-10-12-32-13-11-17)27-33(30,31)18-8-6-16(14-24)7-9-18/h6-9,15,17,27H,10-13H2,1-5H3,(H,25,29)/t15-/m0/s1
InChIKeyNZZOURBABCOUJL-HNNXBMFYSA-N
XLogP3.15
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.15
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]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide
CID 170553529
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
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
CID 170670720
N-tert-butyl-3-(4-methoxycyclohexyl)-N,1-dimethyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
CID 171034417
4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170648385
4-[(4-cyanophenyl)sulfonylamino]-3-(2,4-difluorophenyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170648382
3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
CID 170648384

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide (CID 170648397) is 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2CCOCC2)nn1C)C(C)(C)C.
What is the InChIKey of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
The InChIKey is NZZOURBABCOUJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-15(23(2,3)4)25-22(29)21-20(19(26-28(21)5)17-10-12-32-13-11-17)27-33(30,31)18-8-6-16(14-24)7-9-18/h6-9,15,17,27H,10-13H2,1-5H3,(H,25,29)/t15-/m0/s1.
What are the key properties of 4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.15, 6 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]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 170648397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).