3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide

C13H13ClN2O3S — CID 115950963

IUPAC3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cccc(Cl)c2O)c1
InChIInChI=1S/C13H13ClN2O3S/c14-12-6-1-3-9(13(12)17)8-16-10-4-2-5-11(7-10)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)
InChIKeyUGDMHLNNNDVGEW-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.31
Rot. Bonds4

About 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide

3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (PubChem CID 115950963) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
PubChem CID115950963
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cccc(Cl)c2O)c1
InChIInChI=1S/C13H13ClN2O3S/c14-12-6-1-3-9(13(12)17)8-16-10-4-2-5-11(7-10)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)
InChIKeyUGDMHLNNNDVGEW-UHFFFAOYSA-N
XLogP2.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-2-hydroxyphenyl)methylamino]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-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
CID 107730329
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951515
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 115951552
3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
CID 103579679
3-[(2-chlorophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43232434
4-[(3-sulfamoylanilino)methyl]benzamide
CID 43761254
3-[(2-hydroxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43715556
3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
CID 43364565
2-chloro-6-[(3-fluoro-4-methylanilino)methyl]phenol
CID 112553733
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951042

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (CID 115950963) is 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cccc(NCc2cccc(Cl)c2O)c1.
What is the InChIKey of 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is UGDMHLNNNDVGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-12-6-1-3-9(13(12)17)8-16-10-4-2-5-11(7-10)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19).
What are the key properties of 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 312.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 115950963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).