N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

C18H24N4O3S — CID 58326585

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(C)n1
InChIInChI=1S/C18H24N4O3S/c1-14-13-17(21(2)20-14)18(23)19-15-7-9-16(10-8-15)26(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,23)
InChIKeySRBINZQEVQQKML-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.55
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 58326585) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID58326585
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(C)n1
InChIInChI=1S/C18H24N4O3S/c1-14-13-17(21(2)20-14)18(23)19-15-7-9-16(10-8-15)26(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,23)
InChIKeySRBINZQEVQQKML-UHFFFAOYSA-N
XLogP2.55
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzenesulfonyl chloride
CID 66128613
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 78828634
5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 30659870
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394
5,7-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2117306
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
CID 26931358
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19579243
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 58326585) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(C)n1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is SRBINZQEVQQKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-14-13-17(21(2)20-14)18(23)19-15-7-9-16(10-8-15)26(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,23).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 58326585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).