1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one

C21H25NO3S — CID 110675677

IUPAC1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(-c2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C21H25NO3S/c23-21(22-15-6-1-2-7-16-22)14-17-26(24,25)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-17H2
InChIKeyVDGWEJVKKCQXBP-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.92
Rot. Bonds5

About 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one

1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one (PubChem CID 110675677) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
PubChem CID110675677
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(-c2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C21H25NO3S/c23-21(22-15-6-1-2-7-16-22)14-17-26(24,25)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-17H2
InChIKeyVDGWEJVKKCQXBP-UHFFFAOYSA-N
XLogP3.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 110294965
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3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
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1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
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3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
1-[3-(4-methylphenyl)sulfonylpropanoyl]piperidine-3-carboxamide
CID 78784819
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
2-(4-methylphenyl)sulfonyl-1-piperidin-1-ylethanone
CID 56731899

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one (CID 110675677) is 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one is O=C(CCS(=O)(=O)c1ccc(-c2ccccc2)cc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one?
The InChIKey is VDGWEJVKKCQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c23-21(22-15-6-1-2-7-16-22)14-17-26(24,25)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-17H2.
What are the key properties of 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one?
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one has a molecular weight of 371.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 110675677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).