2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide

C13H22N2O3S — CID 141074940

IUPAC2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccccc1CCC(O)N(C)C
InChIInChI=1S/C13H22N2O3S/c1-4-14-19(17,18)12-8-6-5-7-11(12)9-10-13(16)15(2)3/h5-8,13-14,16H,4,9-10H2,1-3H3
InChIKeySKISLNVJHACVTH-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.80
Rot. Bonds7

About 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide

2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide (PubChem CID 141074940) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide
PubChem CID141074940
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccccc1CCC(O)N(C)C
InChIInChI=1S/C13H22N2O3S/c1-4-14-19(17,18)12-8-6-5-7-11(12)9-10-13(16)15(2)3/h5-8,13-14,16H,4,9-10H2,1-3H3
InChIKeySKISLNVJHACVTH-UHFFFAOYSA-N
XLogP0.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide 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

(S)-2-[[(4-methylphenyl)sulfonyl]amino]-1-hexanol
CID 44575064
N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-methylbenzenesulfonamide
CID 44575066
N-tert-butyl-2-(2-fluoro-3-hydroxypropyl)benzenesulfonamide
CID 67868222
N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 1725748
N-[(2S,3S)-3-(hydroxymethyl)heptan-2-yl]-4-methylbenzenesulfonamide
CID 10040405
N-[(2R,3S)-1-hydroxy-3-methylheptan-2-yl]-4-methylbenzenesulfonamide
CID 10470043
N-(1-hydroxy-3-methylideneheptan-2-yl)-4-methylbenzenesulfonamide
CID 12136154
N-ethyl-2-(5-hydroxypent-1-ynyl)benzenesulfonamide
CID 102154017
trans-2-(N-tosylamino)-1-cyclooctanol
CID 129868714
N-[(2R,3R)-1-hydroxy-2-methylheptan-3-yl]-4-methylbenzenesulfonamide
CID 134883965
N-[(3S)-1-hydroxyhexan-3-yl]-4-methylbenzenesulfonamide
CID 134967295
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide (CID 141074940) is 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccccc1CCC(O)N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide?
The InChIKey is SKISLNVJHACVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-14-19(17,18)12-8-6-5-7-11(12)9-10-13(16)15(2)3/h5-8,13-14,16H,4,9-10H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide?
2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 141074940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).