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

C13H12Cl2N2O3S — CID 115951518

IUPAC4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(NCc2cccc(Cl)c2O)c1
InChIInChI=1S/C13H12Cl2N2O3S/c14-10-5-4-9(21(16,19)20)6-12(10)17-7-8-2-1-3-11(15)13(8)18/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyJYJOQRJJKYGKIU-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.96
Rot. Bonds4

About 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide

4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (PubChem CID 115951518) has the molecular formula C13H12Cl2N2O3S and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
PubChem CID115951518
Molecular FormulaC13H12Cl2N2O3S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC Name4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(NCc2cccc(Cl)c2O)c1
InChIInChI=1S/C13H12Cl2N2O3S/c14-10-5-4-9(21(16,19)20)6-12(10)17-7-8-2-1-3-11(15)13(8)18/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyJYJOQRJJKYGKIU-UHFFFAOYSA-N
XLogP2.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951515
3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115950963
4-chloro-3-[(2,3-difluorophenyl)methylamino]benzenesulfonamide
CID 63668069
4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 107694382
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 115951552
2-chloro-6-[(2-chloro-5-methylanilino)methyl]phenol
CID 107631121
4-chloro-3-[(2,4-difluorophenyl)methylamino]benzenesulfonamide
CID 43745797
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115951514
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
CID 112606455

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (CID 115951518) is 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(Cl)c(NCc2cccc(Cl)c2O)c1.
What is the InChIKey of 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is JYJOQRJJKYGKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3S/c14-10-5-4-9(21(16,19)20)6-12(10)17-7-8-2-1-3-11(15)13(8)18/h1-6,17-18H,7H2,(H2,16,19,20).
What are the key properties of 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 347.22 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 115951518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).