4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide

C19H16BrNO4S — CID 25097809

IUPAC4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(CO)ccc1O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4S/c20-16-6-2-14(3-7-16)15-4-8-17(9-5-15)26(24,25)21-18-11-13(12-22)1-10-19(18)23/h1-11,21-23H,12H2
InChIKeyCEMHKZWQEYWEQT-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.11
Rot. Bonds5

About 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide

4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide (PubChem CID 25097809) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide
PubChem CID25097809
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(CO)ccc1O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4S/c20-16-6-2-14(3-7-16)15-4-8-17(9-5-15)26(24,25)21-18-11-13(12-22)1-10-19(18)23/h1-11,21-23H,12H2
InChIKeyCEMHKZWQEYWEQT-UHFFFAOYSA-N
XLogP4.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide (CID 25097809) is 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(CO)ccc1O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide?
The InChIKey is CEMHKZWQEYWEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c20-16-6-2-14(3-7-16)15-4-8-17(9-5-15)26(24,25)21-18-11-13(12-22)1-10-19(18)23/h1-11,21-23H,12H2.
What are the key properties of 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide?
4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide has a molecular weight of 434.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[2-hydroxy-5-(hydroxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25097809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).