6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

C25H29N3O4S — CID 22427070

IUPAC6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCCC4)cc23)cc1
InChIInChI=1S/C25H29N3O4S/c1-18-6-8-19(9-7-18)12-13-26-25(30)22-17-24(29)27-23-11-10-20(16-21(22)23)33(31,32)28-14-4-2-3-5-15-28/h6-11,16-17H,2-5,12-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyNODBRAKFZRKZNG-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.37
Rot. Bonds6

About 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 22427070) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID22427070
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCCC4)cc23)cc1
InChIInChI=1S/C25H29N3O4S/c1-18-6-8-19(9-7-18)12-13-26-25(30)22-17-24(29)27-23-11-10-20(16-21(22)23)33(31,32)28-14-4-2-3-5-15-28/h6-11,16-17H,2-5,12-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyNODBRAKFZRKZNG-UHFFFAOYSA-N
XLogP3.37
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
CID 22427069
2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
CID 5086035
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-oxo-6-piperidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967956
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 20967890
6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 42427772
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 40782973
N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967939
2-oxo-6-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 5008714

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide (CID 22427070) is 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide is Cc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCCC4)cc23)cc1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is NODBRAKFZRKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-18-6-8-19(9-7-18)12-13-26-25(30)22-17-24(29)27-23-11-10-20(16-21(22)23)33(31,32)28-14-4-2-3-5-15-28/h6-11,16-17H,2-5,12-15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 22427070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).