N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H27F3N4O3S — CID 57403416

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H27F3N4O3S/c1-15-11-13-18(14-12-15)35(33,34)30-21-19(22(32)28-16(2)23(3,4)5)20(24(25,26)27)29-31(21)17-9-7-6-8-10-17/h6-14,16,30H,1-5H3,(H,28,32)/t16-/m0/s1
InChIKeyXILJXRVCHJZZBR-INIZCTEOSA-N
MW508.57 g/mol
LogP5.16
Rot. Bonds6

About N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 57403416) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID57403416
Molecular FormulaC24H27F3N4O3S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H27F3N4O3S/c1-15-11-13-18(14-12-15)35(33,34)30-21-19(22(32)28-16(2)23(3,4)5)20(24(25,26)27)29-31(21)17-9-7-6-8-10-17/h6-14,16,30H,1-5H3,(H,28,32)/t16-/m0/s1
InChIKeyXILJXRVCHJZZBR-INIZCTEOSA-N
XLogP5.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 56949822
5-[(4-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 54752118
1-cyclohexyl-N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 57390867
3-methyl-N-(2-methylcyclohexyl)-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392963
N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxybutan-2-yl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 57394389
N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-(pyridin-3-ylsulfonylamino)pyrazole-4-carboxamide
CID 57394708
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(thian-4-yl)pyrazole-4-carboxamide
CID 57396149
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 57396150
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-propan-2-ylpyrazole-4-carboxamide
CID 57396213
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-pentan-3-ylpyrazole-4-carboxamide
CID 57396214
N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57396468
5-(cyclohexylsulfonylamino)-N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 57398259

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 57403416) is N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XILJXRVCHJZZBR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-15-11-13-18(14-12-15)35(33,34)30-21-19(22(32)28-16(2)23(3,4)5)20(24(25,26)27)29-31(21)17-9-7-6-8-10-17/h6-14,16,30H,1-5H3,(H,28,32)/t16-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-5-[(4-methylphenyl)sulfonylamino]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 57403416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).