azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone

C18H26N2O3S — CID 3735201

IUPACazepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCCC1
InChIInChI=1S/C18H26N2O3S/c21-18(19-12-6-1-2-7-13-19)16-9-8-14-20(15-16)24(22,23)17-10-4-3-5-11-17/h3-5,10-11,16H,1-2,6-9,12-15H2
InChIKeySFDODXHCOZUQJT-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.49
Rot. Bonds3

About azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone

azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone (PubChem CID 3735201) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone
PubChem CID3735201
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Nameazepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCCC1
InChIInChI=1S/C18H26N2O3S/c21-18(19-12-6-1-2-7-13-19)16-9-8-14-20(15-16)24(22,23)17-10-4-3-5-11-17/h3-5,10-11,16H,1-2,6-9,12-15H2
InChIKeySFDODXHCOZUQJT-UHFFFAOYSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone (CID 3735201) is azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone is O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone?
The InChIKey is SFDODXHCOZUQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c21-18(19-12-6-1-2-7-13-19)16-9-8-14-20(15-16)24(22,23)17-10-4-3-5-11-17/h3-5,10-11,16H,1-2,6-9,12-15H2.
What are the key properties of azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone?
azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone has a molecular weight of 350.48 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(benzenesulfonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 3735201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).