3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide

C24H27N3O4S — CID 15990627

IUPAC3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-17-7-9-18(10-8-17)26-32(30,31)19-11-12-22-20(15-19)23(28)21(16-25-22)24(29)27-13-5-3-4-6-14-27/h7-12,15-16,26H,2-6,13-14H2,1H3,(H,25,28)
InChIKeyWWCMCMXAWXMBFB-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.91
Rot. Bonds5

About 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide

3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide (PubChem CID 15990627) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide
PubChem CID15990627
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-17-7-9-18(10-8-17)26-32(30,31)19-11-12-22-20(15-19)23(28)21(16-25-22)24(29)27-13-5-3-4-6-14-27/h7-12,15-16,26H,2-6,13-14H2,1H3,(H,25,28)
InChIKeyWWCMCMXAWXMBFB-UHFFFAOYSA-N
XLogP3.91
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-4-oxo-3-(pyrrolidine-1-carbonyl)-1H-quinoline-6-sulfonamide
CID 6622035
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide
CID 15990653
N-(3-methoxyphenyl)-4-oxo-3-(pyrrolidine-1-carbonyl)-1H-quinoline-6-sulfonamide
CID 15990593
6-[(4-ethylphenyl)sulfamoyl]-N-(3-methylbutyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3522692
6-[(4-ethylphenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 4100412
4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide
CID 24539720
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
CID 3437093
4-oxo-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]-1H-quinoline-3-carboxylic acid
CID 5131637
3-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethylphenyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974137
6-[(4-ethoxyphenyl)sulfamoyl]-4-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 3522985
6-[(4-ethoxyphenyl)sulfamoyl]-N,N-bis(2-methylpropyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3679674
6-[(4-ethoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)-4-oxo-1H-quinoline-3-carboxamide
CID 20854286

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide (CID 15990627) is 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide is CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is WWCMCMXAWXMBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-17-7-9-18(10-8-17)26-32(30,31)19-11-12-22-20(15-19)23(28)21(16-25-22)24(29)27-13-5-3-4-6-14-27/h7-12,15-16,26H,2-6,13-14H2,1H3,(H,25,28).
What are the key properties of 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 453.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 15990627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).