N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide

C16H24N2O3S — CID 2898569

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H24N2O3S/c1-14-9-5-6-10-15(14)18(22(2,20)21)13-16(19)17-11-7-3-4-8-12-17/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
InChIKeyDKKJXEOXVBWKQN-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.16
Rot. Bonds4

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

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide (PubChem CID 2898569) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
PubChem CID2898569
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H24N2O3S/c1-14-9-5-6-10-15(14)18(22(2,20)21)13-16(19)17-11-7-3-4-8-12-17/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
InChIKeyDKKJXEOXVBWKQN-UHFFFAOYSA-N
XLogP2.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.16
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-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide (CID 2898569) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide is Cc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide?
The InChIKey is DKKJXEOXVBWKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-14-9-5-6-10-15(14)18(22(2,20)21)13-16(19)17-11-7-3-4-8-12-17/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide has a molecular weight of 324.45 g/mol, XLogP of 2.16, 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-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 2898569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).