3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide

C13H22N2O3S — CID 65103032

IUPAC3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H22N2O3S/c1-4-13(16,5-2)9-15-19(17,18)11-7-6-10(3)12(14)8-11/h6-8,15-16H,4-5,9,14H2,1-3H3
InChIKeyQKHKTBKFTZTMLE-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.41
Rot. Bonds6

About 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide

3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide (PubChem CID 65103032) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide
PubChem CID65103032
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H22N2O3S/c1-4-13(16,5-2)9-15-19(17,18)11-7-6-10(3)12(14)8-11/h6-8,15-16H,4-5,9,14H2,1-3H3
InChIKeyQKHKTBKFTZTMLE-UHFFFAOYSA-N
XLogP1.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-N-(2-ethyl-2-hydroxybutyl)-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

Related Compounds

4-amino-3-bromo-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65102662
4-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 82843587
N-(2-ethyl-2-hydroxybutyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65113407
3-[(3-amino-4-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106275000
3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 64549704
N-(2-ethyl-2-hydroxybutyl)naphthalene-2-sulfonamide
CID 65112958
N-(2-ethyl-2-hydroxybutyl)-4-iodobenzenesulfonamide
CID 65112960
3-amino-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114615116
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 61239053
4-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-methylbenzenesulfonamide
CID 66179306
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide (CID 65103032) is 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide is CCC(O)(CC)CNS(=O)(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide?
The InChIKey is QKHKTBKFTZTMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-13(16,5-2)9-15-19(17,18)11-7-6-10(3)12(14)8-11/h6-8,15-16H,4-5,9,14H2,1-3H3.
What are the key properties of 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide?
3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 65103032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).