N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide

C15H22N2O3S — CID 2188534

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-16(21(19,20)14-9-5-4-6-10-14)13-15(18)17-11-7-2-3-8-12-17/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyUXLCRCJKSOCKIW-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.71
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 2188534) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID2188534
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-16(21(19,20)14-9-5-4-6-10-14)13-15(18)17-11-7-2-3-8-12-17/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyUXLCRCJKSOCKIW-UHFFFAOYSA-N
XLogP1.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide (CID 2188534) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide is CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is UXLCRCJKSOCKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-16(21(19,20)14-9-5-4-6-10-14)13-15(18)17-11-7-2-3-8-12-17/h4-6,9-10H,2-3,7-8,11-13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 2188534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).