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

C13H12BrClN2O3S — CID 115951515

IUPAC3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cccc(Cl)c2O)c(Br)c1
InChIInChI=1S/C13H12BrClN2O3S/c14-10-6-9(21(16,19)20)4-5-12(10)17-7-8-2-1-3-11(15)13(8)18/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyPVICSNJVDGJRMJ-UHFFFAOYSA-N
MW391.67 g/mol
LogP3.07
Rot. Bonds4

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

3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (PubChem CID 115951515) has the molecular formula C13H12BrClN2O3S and a molecular weight of 391.67 g/mol. Its IUPAC name is 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
PubChem CID115951515
Molecular FormulaC13H12BrClN2O3S
Molecular Weight391.67 g/mol
Exact Mass389.94
IUPAC Name3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cccc(Cl)c2O)c(Br)c1
InChIInChI=1S/C13H12BrClN2O3S/c14-10-6-9(21(16,19)20)4-5-12(10)17-7-8-2-1-3-11(15)13(8)18/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyPVICSNJVDGJRMJ-UHFFFAOYSA-N
XLogP3.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.67
LogP ≤ 53.07
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

4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115951514
2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
CID 112606455
3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115950963
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 115951552
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
2-chloro-6-[(4-chloro-2-fluoroanilino)methyl]phenol
CID 112606494
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
4-chloro-3-[(2,3-difluorophenyl)methylamino]benzenesulfonamide
CID 63668069
3-bromo-4-[(5-hydroxy-2-pyridinyl)methylamino]benzenesulfonamide
CID 79783627
2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
CID 112606366
2-chloro-6-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 112606398

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide (CID 115951515) is 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCc2cccc(Cl)c2O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is PVICSNJVDGJRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3S/c14-10-6-9(21(16,19)20)4-5-12(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 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 391.67 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 115951515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).