2-(benzenesulfonyl)-N,N-diethylethanamine

C12H19NO2S — CID 15579151

IUPAC2-(benzenesulfonyl)-N,N-diethylethanamine
SMILESCCN(CC)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-3-13(4-2)10-11-16(14,15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyVKVGRHXNGOKAQM-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.80
Rot. Bonds6

About 2-(benzenesulfonyl)-N,N-diethylethanamine

2-(benzenesulfonyl)-N,N-diethylethanamine (PubChem CID 15579151) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N,N-diethylethanamine
PubChem CID15579151
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(benzenesulfonyl)-N,N-diethylethanamine
SMILESCCN(CC)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-3-13(4-2)10-11-16(14,15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyVKVGRHXNGOKAQM-UHFFFAOYSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(benzenesulfonyl)-N,N-diethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N,N-diethylethanamine?
The IUPAC name of 2-(benzenesulfonyl)-N,N-diethylethanamine (CID 15579151) is 2-(benzenesulfonyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-N,N-diethylethanamine is CCN(CC)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N,N-diethylethanamine?
The InChIKey is VKVGRHXNGOKAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-13(4-2)10-11-16(14,15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-N,N-diethylethanamine?
2-(benzenesulfonyl)-N,N-diethylethanamine has a molecular weight of 241.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N,N-diethylethanamine is sourced from PubChem (CID 15579151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).