N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide

C12H19NO3S — CID 3701591

IUPACN-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H19NO3S/c1-4-11(9-16-3)13-17(14,15)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3
InChIKeyWKJSSTQXARDVHL-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.70
Rot. Bonds6

About N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide

N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 3701591) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID3701591
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H19NO3S/c1-4-11(9-16-3)13-17(14,15)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3
InChIKeyWKJSSTQXARDVHL-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide 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 N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide (CID 3701591) is N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide is CCC(COC)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is WKJSSTQXARDVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-11(9-16-3)13-17(14,15)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3.
What are the key properties of N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3701591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).