3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide

C16H18BrNO3S — CID 4786415

IUPAC3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(O)c(NS(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrNO3S/c1-16(2,3)11-7-8-15(19)14(9-11)18-22(20,21)13-6-4-5-12(17)10-13/h4-10,18-19H,1-3H3
InChIKeyNICVATSAGLHFJV-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.25
Rot. Bonds3

About 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide

3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide (PubChem CID 4786415) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide
PubChem CID4786415
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(O)c(NS(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrNO3S/c1-16(2,3)11-7-8-15(19)14(9-11)18-22(20,21)13-6-4-5-12(17)10-13/h4-10,18-19H,1-3H3
InChIKeyNICVATSAGLHFJV-UHFFFAOYSA-N
XLogP4.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide (CID 4786415) is 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide is CC(C)(C)c1ccc(O)c(NS(=O)(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide?
The InChIKey is NICVATSAGLHFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-16(2,3)11-7-8-15(19)14(9-11)18-22(20,21)13-6-4-5-12(17)10-13/h4-10,18-19H,1-3H3.
What are the key properties of 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide?
3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide has a molecular weight of 384.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-tert-butyl-2-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 4786415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).