4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide

C19H17BrN2O3S — CID 70701430

IUPAC4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C19H17BrN2O3S/c20-15-7-6-14(19(23)12-15)13-21-16-8-10-18(11-9-16)26(24,25)22-17-4-2-1-3-5-17/h1-12,21-23H,13H2
InChIKeyOBLJLMQWUSSTBN-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.57
Rot. Bonds6

About 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide

4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide (PubChem CID 70701430) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
PubChem CID70701430
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C19H17BrN2O3S/c20-15-7-6-14(19(23)12-15)13-21-16-8-10-18(11-9-16)26(24,25)22-17-4-2-1-3-5-17/h1-12,21-23H,13H2
InChIKeyOBLJLMQWUSSTBN-UHFFFAOYSA-N
XLogP4.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide (CID 70701430) is 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide is O=S(=O)(Nc1ccccc1)c1ccc(NCc2ccc(Br)cc2O)cc1.
What is the InChIKey of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
The InChIKey is OBLJLMQWUSSTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c20-15-7-6-14(19(23)12-15)13-21-16-8-10-18(11-9-16)26(24,25)22-17-4-2-1-3-5-17/h1-12,21-23H,13H2.
What are the key properties of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide?
4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide has a molecular weight of 433.33 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 70701430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).