N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

C24H28N4O4S — CID 2030797

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]n2)cc1C
InChIInChI=1S/C24H28N4O4S/c1-16-13-20(23(29)14-17(16)2)21-15-22(27-26-21)24(30)25-18-7-9-19(10-8-18)33(31,32)28-11-5-3-4-6-12-28/h7-10,13-15,29H,3-6,11-12H2,1-2H3,(H,25,30)(H,26,27)
InChIKeySCSRTARMFMXSBW-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.22
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 2030797) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID2030797
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]n2)cc1C
InChIInChI=1S/C24H28N4O4S/c1-16-13-20(23(29)14-17(16)2)21-15-22(27-26-21)24(30)25-18-7-9-19(10-8-18)33(31,32)28-11-5-3-4-6-12-28/h7-10,13-15,29H,3-6,11-12H2,1-2H3,(H,25,30)(H,26,27)
InChIKeySCSRTARMFMXSBW-UHFFFAOYSA-N
XLogP4.22
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
CID 26931358
4-acetyl-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 9073769
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 58326585
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 2030797) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]n2)cc1C.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SCSRTARMFMXSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-13-20(23(29)14-17(16)2)21-15-22(27-26-21)24(30)25-18-7-9-19(10-8-18)33(31,32)28-11-5-3-4-6-12-28/h7-10,13-15,29H,3-6,11-12H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2030797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).