6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide

C21H29N3O4S — CID 22427069

IUPAC6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
SMILESCC(C)CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H29N3O4S/c1-15(2)9-10-22-21(26)18-14-20(25)23-19-8-7-16(13-17(18)19)29(27,28)24-11-5-3-4-6-12-24/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyMDJIIDOPKZAWAU-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.87
Rot. Bonds6

About 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide

6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 22427069) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
PubChem CID22427069
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
SMILESCC(C)CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H29N3O4S/c1-15(2)9-10-22-21(26)18-14-20(25)23-19-8-7-16(13-17(18)19)29(27,28)24-11-5-3-4-6-12-24/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyMDJIIDOPKZAWAU-UHFFFAOYSA-N
XLogP2.87
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[bis(2-methylpropyl)amino]ethyl]-2-oxo-6-piperidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967956
6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 22427070
2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
CID 5086035
6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 20967890
N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967939
6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332
2-oxo-6-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 5008714
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
6-(4-methylpiperidin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 20967793

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide (CID 22427069) is 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide is CC(C)CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is MDJIIDOPKZAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15(2)9-10-22-21(26)18-14-20(25)23-19-8-7-16(13-17(18)19)29(27,28)24-11-5-3-4-6-12-24/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide?
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 2.87, 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-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 22427069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).