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

C20H23NO3S — CID 90608667

IUPAC1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1
InChIInChI=1S/C20H23NO3S/c1-16(22)18-11-7-12-20(14-18)25(23,24)21-13-6-5-10-19(15-21)17-8-3-2-4-9-17/h2-4,7-9,11-12,14,19H,5-6,10,13,15H2,1H3
InChIKeyFMTWTXAQFSTYBZ-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.85
Rot. Bonds4

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

1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone (PubChem CID 90608667) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
PubChem CID90608667
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1
InChIInChI=1S/C20H23NO3S/c1-16(22)18-11-7-12-20(14-18)25(23,24)21-13-6-5-10-19(15-21)17-8-3-2-4-9-17/h2-4,7-9,11-12,14,19H,5-6,10,13,15H2,1H3
InChIKeyFMTWTXAQFSTYBZ-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-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
1-[3-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 129357113
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone (CID 90608667) is 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1.
What is the InChIKey of 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
The InChIKey is FMTWTXAQFSTYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-16(22)18-11-7-12-20(14-18)25(23,24)21-13-6-5-10-19(15-21)17-8-3-2-4-9-17/h2-4,7-9,11-12,14,19H,5-6,10,13,15H2,1H3.
What are the key properties of 1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone?
1-[3-(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-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 90608667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).