3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C24H26N6O3S — CID 90369497

IUPAC3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C24H26N6O3S/c25-14-18-8-4-5-9-22(18)30-16-21(23(26)31)24(29-30)28-19-10-12-20(13-11-19)34(32,33)27-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,16,18,22,27H,4-5,8-9,15H2,(H2,26,31)(H,28,29)/t18-,22+/m1/s1
InChIKeyOSXWBBWTOFARDW-GCJKJVERSA-N
MW478.58 g/mol
LogP3.46
Rot. Bonds8

About 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 90369497) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID90369497
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C24H26N6O3S/c25-14-18-8-4-5-9-22(18)30-16-21(23(26)31)24(29-30)28-19-10-12-20(13-11-19)34(32,33)27-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,16,18,22,27H,4-5,8-9,15H2,(H2,26,31)(H,28,29)/t18-,22+/m1/s1
InChIKeyOSXWBBWTOFARDW-GCJKJVERSA-N
XLogP3.46
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 90369497) is 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1.
What is the InChIKey of 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is OSXWBBWTOFARDW-GCJKJVERSA-N. The full InChI is InChI=1S/C24H26N6O3S/c25-14-18-8-4-5-9-22(18)30-16-21(23(26)31)24(29-30)28-19-10-12-20(13-11-19)34(32,33)27-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,16,18,22,27H,4-5,8-9,15H2,(H2,26,31)(H,28,29)/t18-,22+/m1/s1.
What are the key properties of 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylsulfamoyl)anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90369497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).