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

C24H27N3O5S — CID 15990653

IUPAC3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1
InChIInChI=1S/C24H27N3O5S/c1-2-32-18-9-7-17(8-10-18)26-33(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)
InChIKeyLWEXJFDLHDDXLL-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.74
Rot. Bonds6

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

3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide (PubChem CID 15990653) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide
PubChem CID15990653
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1
InChIInChI=1S/C24H27N3O5S/c1-2-32-18-9-7-17(8-10-18)26-33(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)
InChIKeyLWEXJFDLHDDXLL-UHFFFAOYSA-N
XLogP3.74
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide
CID 15990627
N-(4-ethylphenyl)-4-oxo-3-(pyrrolidine-1-carbonyl)-1H-quinoline-6-sulfonamide
CID 6622035
N-(3-methoxyphenyl)-4-oxo-3-(pyrrolidine-1-carbonyl)-1H-quinoline-6-sulfonamide
CID 15990593
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
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
6-[(4-ethoxyphenyl)sulfamoyl]-4-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 3522985
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
2-[5-[(4-ethoxyphenyl)sulfamoyl]-1H-indol-3-yl]ethylcarbamic acid
CID 19844106
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605
3-[2-(dimethylamino)ethyl]-N-(4-ethoxyphenyl)-1H-indole-5-sulfonamide
CID 19844112

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide (CID 15990653) is 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is LWEXJFDLHDDXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-2-32-18-9-7-17(8-10-18)26-33(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-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide?
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 469.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 15990653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).