4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide

C17H21ClN2O3S — CID 168638523

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NCC(O)CCl)cc2)c1
InChIInChI=1S/C17H21ClN2O3S/c1-12-3-4-13(2)17(9-12)20-24(22,23)16-7-5-14(6-8-16)19-11-15(21)10-18/h3-9,15,19-21H,10-11H2,1-2H3
InChIKeyGKAWEQUGEBABCO-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.12
Rot. Bonds7

About 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide

4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide (PubChem CID 168638523) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide
PubChem CID168638523
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NCC(O)CCl)cc2)c1
InChIInChI=1S/C17H21ClN2O3S/c1-12-3-4-13(2)17(9-12)20-24(22,23)16-7-5-14(6-8-16)19-11-15(21)10-18/h3-9,15,19-21H,10-11H2,1-2H3
InChIKeyGKAWEQUGEBABCO-UHFFFAOYSA-N
XLogP3.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)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

3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide
CID 168637649
4-[(3-chloro-2-hydroxypropyl)amino]-N-ethylbenzenesulfonamide
CID 168637442
4-[(4-bromophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1333820
N-(2,5-dimethylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 7573896
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 2978852
4-[(2,5-dimethylphenyl)sulfamoyl]benzamide
CID 27187010
3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
CID 9234680
N-(2-bromo-5-methylphenyl)-4-(ethylamino)benzenesulfonamide
CID 82750328
4-(ethylamino)-N-(5-fluoro-2-methylphenyl)benzenesulfonamide
CID 62145399
N-[4-[(3-chloro-2-hydroxypropyl)amino]-3-methylphenyl]methanesulfonamide
CID 168638237
N-(2-chloro-4-methylphenyl)-4-(ethylamino)benzenesulfonamide
CID 62145281

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide (CID 168638523) is 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc(NCC(O)CCl)cc2)c1.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The InChIKey is GKAWEQUGEBABCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-12-3-4-13(2)17(9-12)20-24(22,23)16-7-5-14(6-8-16)19-11-15(21)10-18/h3-9,15,19-21H,10-11H2,1-2H3.
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide?
4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide has a molecular weight of 368.89 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 168638523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).