N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide

C15H25NO3S — CID 10040405

IUPACN-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@H](CO)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H25NO3S/c1-4-5-6-14(11-17)13(3)16-20(18,19)15-9-7-12(2)8-10-15/h7-10,13-14,16-17H,4-6,11H2,1-3H3/t13-,14+/m0/s1
InChIKeyOBUJJLPQMGWBIA-UONOGXRCSA-N
MW299.44 g/mol
LogP2.46
Rot. Bonds8

About N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10040405) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide
PubChem CID10040405
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@H](CO)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H25NO3S/c1-4-5-6-14(11-17)13(3)16-20(18,19)15-9-7-12(2)8-10-15/h7-10,13-14,16-17H,4-6,11H2,1-3H3/t13-,14+/m0/s1
InChIKeyOBUJJLPQMGWBIA-UONOGXRCSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3S)-3-(hydroxymethyl)heptan-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-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide (CID 10040405) is N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide is CCCC[C@H](CO)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is OBUJJLPQMGWBIA-UONOGXRCSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-5-6-14(11-17)13(3)16-20(18,19)15-9-7-12(2)8-10-15/h7-10,13-14,16-17H,4-6,11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 299.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10040405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).