azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone

C13H24N2O3S — CID 45153724

IUPACazepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C13H24N2O3S/c1-19(17,18)15-10-6-7-12(11-15)13(16)14-8-4-2-3-5-9-14/h12H,2-11H2,1H3
InChIKeyLWMXTWLBVPNKCB-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.06
Rot. Bonds2

About azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone

azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone (PubChem CID 45153724) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
PubChem CID45153724
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameazepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C13H24N2O3S/c1-19(17,18)15-10-6-7-12(11-15)13(16)14-8-4-2-3-5-9-14/h12H,2-11H2,1H3
InChIKeyLWMXTWLBVPNKCB-UHFFFAOYSA-N
XLogP1.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 45372000
4-(1-methylsulfonylpiperidine-3-carbonyl)piperazine-1-carbaldehyde
CID 110700198
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 79030868
(3,3-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 70702941
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
(2,6-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 110700207
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
[(2S)-2-methylpiperidin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 35522626
1-(1-methylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43171029
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone (CID 45153724) is azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone is CS(=O)(=O)N1CCCC(C(=O)N2CCCCCC2)C1.
What is the InChIKey of azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
The InChIKey is LWMXTWLBVPNKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19(17,18)15-10-6-7-12(11-15)13(16)14-8-4-2-3-5-9-14/h12H,2-11H2,1H3.
What are the key properties of azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone?
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone has a molecular weight of 288.41 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 45153724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).