3-hexan-3-yl-N-methylbenzenesulfonamide

C13H21NO2S — CID 139318427

IUPAC3-hexan-3-yl-N-methylbenzenesulfonamide
SMILESCCCC(CC)c1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C13H21NO2S/c1-4-7-11(5-2)12-8-6-9-13(10-12)17(15,16)14-3/h6,8-11,14H,4-5,7H2,1-3H3
InChIKeyLELFFCWFOJKDLB-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.89
Rot. Bonds6

About 3-hexan-3-yl-N-methylbenzenesulfonamide

3-hexan-3-yl-N-methylbenzenesulfonamide (PubChem CID 139318427) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-hexan-3-yl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-hexan-3-yl-N-methylbenzenesulfonamide
PubChem CID139318427
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-hexan-3-yl-N-methylbenzenesulfonamide
SMILESCCCC(CC)c1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C13H21NO2S/c1-4-7-11(5-2)12-8-6-9-13(10-12)17(15,16)14-3/h6,8-11,14H,4-5,7H2,1-3H3
InChIKeyLELFFCWFOJKDLB-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-hexan-3-yl-N-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 3-hexan-3-yl-N-methylbenzenesulfonamide?
The IUPAC name of 3-hexan-3-yl-N-methylbenzenesulfonamide (CID 139318427) is 3-hexan-3-yl-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-hexan-3-yl-N-methylbenzenesulfonamide?
The canonical SMILES for 3-hexan-3-yl-N-methylbenzenesulfonamide is CCCC(CC)c1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of 3-hexan-3-yl-N-methylbenzenesulfonamide?
The InChIKey is LELFFCWFOJKDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-7-11(5-2)12-8-6-9-13(10-12)17(15,16)14-3/h6,8-11,14H,4-5,7H2,1-3H3.
What are the key properties of 3-hexan-3-yl-N-methylbenzenesulfonamide?
3-hexan-3-yl-N-methylbenzenesulfonamide has a molecular weight of 255.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-N-methylbenzenesulfonamide is sourced from PubChem (CID 139318427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).