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

C23H29ClF2N4O3S — CID 170553559

IUPAC4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C2=CCC(F)(F)CC2)nn1C)C(C)(C)C
InChIInChI=1S/C23H29ClF2N4O3S/c1-14(22(2,3)4)27-21(31)20-19(29-34(32,33)17-8-6-16(24)7-9-17)18(28-30(20)5)15-10-12-23(25,26)13-11-15/h6-10,14,29H,11-13H2,1-5H3,(H,27,31)/t14-/m0/s1
InChIKeyYERUQIUMRKDAIZ-AWEZNQCLSA-N
MW515.03 g/mol
LogP5.24
Rot. Bonds6

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

4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 170553559) has the molecular formula C23H29ClF2N4O3S and a molecular weight of 515.03 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID170553559
Molecular FormulaC23H29ClF2N4O3S
Molecular Weight515.03 g/mol
Exact Mass514.16
IUPAC Name4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C2=CCC(F)(F)CC2)nn1C)C(C)(C)C
InChIInChI=1S/C23H29ClF2N4O3S/c1-14(22(2,3)4)27-21(31)20-19(29-34(32,33)17-8-6-16(24)7-9-17)18(28-30(20)5)15-10-12-23(25,26)13-11-15/h6-10,14,29H,11-13H2,1-5H3,(H,27,31)/t14-/m0/s1
InChIKeyYERUQIUMRKDAIZ-AWEZNQCLSA-N
XLogP5.24
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-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]-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
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-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
CID 170670717
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
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide
CID 135318420

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (CID 170553559) is 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C2=CCC(F)(F)CC2)nn1C)C(C)(C)C.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is YERUQIUMRKDAIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29ClF2N4O3S/c1-14(22(2,3)4)27-21(31)20-19(29-34(32,33)17-8-6-16(24)7-9-17)18(28-30(20)5)15-10-12-23(25,26)13-11-15/h6-10,14,29H,11-13H2,1-5H3,(H,27,31)/t14-/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?
4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170553559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).