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

C22H31ClN4O4S — CID 170553529

IUPAC4-[(4-chlorophenyl)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(Cl)cc2)c(C2CCOCC2)nn1C)C(C)(C)C
InChIInChI=1S/C22H31ClN4O4S/c1-14(22(2,3)4)24-21(28)20-19(18(25-27(20)5)15-10-12-31-13-11-15)26-32(29,30)17-8-6-16(23)7-9-17/h6-9,14-15,26H,10-13H2,1-5H3,(H,24,28)/t14-/m0/s1
InChIKeyGMWISTKKCDJLJT-AWEZNQCLSA-N
MW483.03 g/mol
LogP3.93
Rot. Bonds6

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

4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide (PubChem CID 170553529) has the molecular formula C22H31ClN4O4S and a molecular weight of 483.03 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide
PubChem CID170553529
Molecular FormulaC22H31ClN4O4S
Molecular Weight483.03 g/mol
Exact Mass482.18
IUPAC Name4-[(4-chlorophenyl)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(Cl)cc2)c(C2CCOCC2)nn1C)C(C)(C)C
InChIInChI=1S/C22H31ClN4O4S/c1-14(22(2,3)4)24-21(28)20-19(18(25-27(20)5)15-10-12-31-13-11-15)26-32(29,30)17-8-6-16(23)7-9-17/h6-9,14-15,26H,10-13H2,1-5H3,(H,24,28)/t14-/m0/s1
InChIKeyGMWISTKKCDJLJT-AWEZNQCLSA-N
XLogP3.93
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170553534
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-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide
CID 170553528
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
4-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
CID 170670720
4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170553559
4-[(4-chlorophenyl)sulfonylamino]-3-[2-(difluoromethyl)phenyl]-N-(3,3-dimethylbutan-2-yl)-1-methylpyrazole-5-carboxamide
CID 174201921
4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-(3,3-dimethylbutan-2-yl)-1-methylpyrazole-5-carboxamide
CID 174203097
4-[(4-chlorophenyl)sulfonylamino]-N-(3,3-dimethylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 174206873

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide (CID 170553529) is 4-[(4-chlorophenyl)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-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)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(Cl)cc2)c(C2CCOCC2)nn1C)C(C)(C)C.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
The InChIKey is GMWISTKKCDJLJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H31ClN4O4S/c1-14(22(2,3)4)24-21(28)20-19(18(25-27(20)5)15-10-12-31-13-11-15)26-32(29,30)17-8-6-16(23)7-9-17/h6-9,14-15,26H,10-13H2,1-5H3,(H,24,28)/t14-/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide?
4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide has a molecular weight of 483.03 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-(oxan-4-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 170553529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).