1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone

C13H24N2O3S — CID 63846938

IUPAC1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C13H24N2O3S/c1-12(16)13-7-6-10-15(11-13)19(17,18)14-8-4-2-3-5-9-14/h13H,2-11H2,1H3
InChIKeyLSGDWXOLJRJBFT-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.41
Rot. Bonds3

About 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone

1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone (PubChem CID 63846938) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
PubChem CID63846938
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C13H24N2O3S/c1-12(16)13-7-6-10-15(11-13)19(17,18)14-8-4-2-3-5-9-14/h13H,2-11H2,1H3
InChIKeyLSGDWXOLJRJBFT-UHFFFAOYSA-N
XLogP1.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 47149029
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 47154847
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
1-(4-propan-2-ylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 103494329
(3S)-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 94806388
azepan-1-yl-(1-morpholin-4-ylsulfonylpiperidin-3-yl)methanone
CID 22552707
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone (CID 63846938) is 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone is CC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone?
The InChIKey is LSGDWXOLJRJBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-12(16)13-7-6-10-15(11-13)19(17,18)14-8-4-2-3-5-9-14/h13H,2-11H2,1H3.
What are the key properties of 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone?
1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone has a molecular weight of 288.41 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 63846938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).