4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide

C13H12Br2N2O3S — CID 127027097

IUPAC4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C13H12Br2N2O3S/c14-9-5-8(13(18)12(15)6-9)7-17-10-1-3-11(4-2-10)21(16,19)20/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyQKZSRLOSFYYOGI-UHFFFAOYSA-N
MW436.13 g/mol
LogP3.18
Rot. Bonds4

About 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide

4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide (PubChem CID 127027097) has the molecular formula C13H12Br2N2O3S and a molecular weight of 436.13 g/mol. Its IUPAC name is 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide
PubChem CID127027097
Molecular FormulaC13H12Br2N2O3S
Molecular Weight436.13 g/mol
Exact Mass433.89
IUPAC Name4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C13H12Br2N2O3S/c14-9-5-8(13(18)12(15)6-9)7-17-10-1-3-11(4-2-10)21(16,19)20/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyQKZSRLOSFYYOGI-UHFFFAOYSA-N
XLogP3.18
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.13
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3,5-dibromo-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

4-((3,5-Dibromo-2-hydroxy-benzylidene)-amino)-benzenesulfonamide
CID 1286583
4-[(2-Hydroxyphenyl)methylamino]benzenesulfonamide
CID 2755728
4-[(5-Bromo-2-hydroxybenzyl)amino]benzenesulfonamide
CID 51047320
4-[(3-Bromo-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 61390149
4-[(2-Hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115950959
4-[2-[(3,5-Dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736324
4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
CID 70701430
4-[(5-Bromo-2-methoxybenzyl)amino]benzenesulfonamide
CID 1017676
2,4-Dibromo-6-[(4-fluoroanilino)methyl]benzenol
CID 1491422
2,4-Dibromo-6-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 162659274
2,4-Dibromo-6-[(4-bromoanilino)methyl]phenol
CID 56659707
2,4-Dibromo-6-[(4-methylanilino)methyl]phenol
CID 56680180

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide (CID 127027097) is 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is QKZSRLOSFYYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O3S/c14-9-5-8(13(18)12(15)6-9)7-17-10-1-3-11(4-2-10)21(16,19)20/h1-6,17-18H,7H2,(H2,16,19,20).
What are the key properties of 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide?
4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 436.13 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-2-hydroxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 127027097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).