3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide

C12H19ClN2O3S2 — CID 166135622

IUPAC3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide
SMILESCCCNC(NS(=O)(=O)c1cccc(Cl)c1)SCCO
InChIInChI=1S/C12H19ClN2O3S2/c1-2-6-14-12(19-8-7-16)15-20(17,18)11-5-3-4-10(13)9-11/h3-5,9,12,14-16H,2,6-8H2,1H3
InChIKeyUBYDXIGCLYQUIA-UHFFFAOYSA-N
MW338.88 g/mol
LogP1.63
Rot. Bonds9

About 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide

3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide (PubChem CID 166135622) has the molecular formula C12H19ClN2O3S2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide
PubChem CID166135622
Molecular FormulaC12H19ClN2O3S2
Molecular Weight338.88 g/mol
Exact Mass338.05
IUPAC Name3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide
SMILESCCCNC(NS(=O)(=O)c1cccc(Cl)c1)SCCO
InChIInChI=1S/C12H19ClN2O3S2/c1-2-6-14-12(19-8-7-16)15-20(17,18)11-5-3-4-10(13)9-11/h3-5,9,12,14-16H,2,6-8H2,1H3
InChIKeyUBYDXIGCLYQUIA-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide 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

(2R)-2-[(3-chlorophenyl)sulfonylamino]-N-hydroxyhexanamide
CID 131856473
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
2-[(3-chlorophenyl)sulfonylamino]pentanoic acid
CID 43631155
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzenesulfonamide
CID 65192522
3-chloro-N-(4-chlorobutan-2-yl)benzenesulfonamide
CID 83180571
1-(3-chlorophenyl)sulfonyl-3-propylthiourea
CID 119088818
3-chloro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836329
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide
CID 21078493
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
3-chloro-N-[1-(4-methylphenyl)propyl]benzenesulfonamide
CID 18271278
3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide
CID 68547034

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide (CID 166135622) is 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide is CCCNC(NS(=O)(=O)c1cccc(Cl)c1)SCCO.
What is the InChIKey of 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide?
The InChIKey is UBYDXIGCLYQUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S2/c1-2-6-14-12(19-8-7-16)15-20(17,18)11-5-3-4-10(13)9-11/h3-5,9,12,14-16H,2,6-8H2,1H3.
What are the key properties of 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide?
3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide has a molecular weight of 338.88 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-hydroxyethylsulfanyl(propylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 166135622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).