[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone

C16H21NO3S — CID 39442346

IUPAC[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC1
InChIInChI=1S/C16H21NO3S/c18-16(13-8-9-13)14-6-5-7-15(12-14)21(19,20)17-10-3-1-2-4-11-17/h5-7,12-13H,1-4,8-11H2
InChIKeyITXCYKGSWWOHAM-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.84
Rot. Bonds4

About [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone

[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone (PubChem CID 39442346) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
PubChem CID39442346
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC1
InChIInChI=1S/C16H21NO3S/c18-16(13-8-9-13)14-6-5-7-15(12-14)21(19,20)17-10-3-1-2-4-11-17/h5-7,12-13H,1-4,8-11H2
InChIKeyITXCYKGSWWOHAM-UHFFFAOYSA-N
XLogP2.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
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[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
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3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
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2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
CID 9395607
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone (CID 39442346) is [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone is O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone?
The InChIKey is ITXCYKGSWWOHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-16(13-8-9-13)14-6-5-7-15(12-14)21(19,20)17-10-3-1-2-4-11-17/h5-7,12-13H,1-4,8-11H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone?
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone has a molecular weight of 307.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone is sourced from PubChem (CID 39442346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).