6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide

C28H39N3O4S2 — CID 20859453

IUPAC6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)NCCCSC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C28H39N3O4S2/c1-2-16-30-21-25(28(33)29-15-10-19-36-22-11-6-5-7-12-22)27(32)24-20-23(13-14-26(24)30)37(34,35)31-17-8-3-4-9-18-31/h2,13-14,20-22H,1,3-12,15-19H2,(H,29,33)
InChIKeyWOVOBZKPGNHVHI-UHFFFAOYSA-N
MW545.77 g/mol
LogP4.94
Rot. Bonds10

About 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide

6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 20859453) has the molecular formula C28H39N3O4S2 and a molecular weight of 545.77 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID20859453
Molecular FormulaC28H39N3O4S2
Molecular Weight545.77 g/mol
Exact Mass545.24
IUPAC Name6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)NCCCSC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C28H39N3O4S2/c1-2-16-30-21-25(28(33)29-15-10-19-36-22-11-6-5-7-12-22)27(32)24-20-23(13-14-26(24)30)37(34,35)31-17-8-3-4-9-18-31/h2,13-14,20-22H,1,3-12,15-19H2,(H,29,33)
InChIKeyWOVOBZKPGNHVHI-UHFFFAOYSA-N
XLogP4.94
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.77
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide with MolForge

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Related Compounds

6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 98211122
6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20968772
6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 98463412
2-chloro-N-(2-cyclopentylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 32542151
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
CID 46255165
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 3237700
1-ethyl-6-morpholin-4-ylsulfonyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 131841686
1-ethyl-N-[2-(N-ethylanilino)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859261
N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859262
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 20859453) is 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1cc(C(=O)NCCCSC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is WOVOBZKPGNHVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S2/c1-2-16-30-21-25(28(33)29-15-10-19-36-22-11-6-5-7-12-22)27(32)24-20-23(13-14-26(24)30)37(34,35)31-17-8-3-4-9-18-31/h2,13-14,20-22H,1,3-12,15-19H2,(H,29,33).
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 545.77 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 20859453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).