N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C16H24N2O3S — CID 770959

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-14-7-9-15(10-8-14)22(20,21)17(2)13-16(19)18-11-5-3-4-6-12-18/h7-10H,3-6,11-13H2,1-2H3
InChIKeyLHOWVWSNYPGFGX-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.02
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 770959) 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,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID770959
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-14-7-9-15(10-8-14)22(20,21)17(2)13-16(19)18-11-5-3-4-6-12-18/h7-10H,3-6,11-13H2,1-2H3
InChIKeyLHOWVWSNYPGFGX-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 770959) is N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is LHOWVWSNYPGFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-14-7-9-15(10-8-14)22(20,21)17(2)13-16(19)18-11-5-3-4-6-12-18/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 324.45 g/mol, XLogP of 2.02, 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,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 770959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).