1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone

C20H23NO3S — CID 90608668

IUPAC1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO3S/c1-16(22)17-10-12-20(13-11-17)25(23,24)21-14-6-5-9-19(15-21)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3
InChIKeyISUVQDYLFUOXJT-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone

1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone (PubChem CID 90608668) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
PubChem CID90608668
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO3S/c1-16(22)17-10-12-20(13-11-17)25(23,24)21-14-6-5-9-19(15-21)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3
InChIKeyISUVQDYLFUOXJT-UHFFFAOYSA-N
XLogP3.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303
4-(3-phenylpyrrolidin-1-yl)sulfonylphenol
CID 62133605
N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686308
1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
N-[(1R,2R)-2-methylcyclohexyl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51716707
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342
1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 94808929

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone (CID 90608668) is 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1.
What is the InChIKey of 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
The InChIKey is ISUVQDYLFUOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-16(22)17-10-12-20(13-11-17)25(23,24)21-14-6-5-9-19(15-21)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3.
What are the key properties of 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 90608668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).