2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone

C15H21NO3S — CID 81467196

IUPAC2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CC2CCCCCN2)cc1
InChIInChI=1S/C15H21NO3S/c1-20(18,19)14-8-6-12(7-9-14)15(17)11-13-5-3-2-4-10-16-13/h6-9,13,16H,2-5,10-11H2,1H3
InChIKeyBZXIJCNTFWOPBE-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.20
Rot. Bonds4

About 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone

2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 81467196) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID81467196
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CC2CCCCCN2)cc1
InChIInChI=1S/C15H21NO3S/c1-20(18,19)14-8-6-12(7-9-14)15(17)11-13-5-3-2-4-10-16-13/h6-9,13,16H,2-5,10-11H2,1H3
InChIKeyBZXIJCNTFWOPBE-UHFFFAOYSA-N
XLogP2.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylsulfanylphenyl)-2-piperidin-2-ylethanone
CID 116917154
1-(4-fluorophenyl)-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 96581833
1-(4-hydroxyphenyl)-2-pyrrolidin-2-ylethanone
CID 71390578
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanone
CID 79537623
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 79538706
2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one
CID 57046884
1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone
CID 22237356
1-(3-aminophenyl)-2-piperidin-2-ylethanone
CID 84683969
N-[(4-methylsulfonylphenyl)methyl]-3-piperidin-2-ylpropan-1-amine
CID 62212890
N-[(4-methylsulfonylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79538390
1-(4-methylphenyl)-3-piperidin-2-ylpropan-1-one
CID 116563575

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone (CID 81467196) is 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)CC2CCCCCN2)cc1.
What is the InChIKey of 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is BZXIJCNTFWOPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-20(18,19)14-8-6-12(7-9-14)15(17)11-13-5-3-2-4-10-16-13/h6-9,13,16H,2-5,10-11H2,1H3.
What are the key properties of 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 295.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 81467196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).