N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide

C16H18BrNO3S — CID 1010019

IUPACN-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C16H18BrNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10,18-19H,1-3H3
InChIKeyCFESEDJADQPQAE-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.25
Rot. Bonds3

About N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide

N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide (PubChem CID 1010019) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide
PubChem CID1010019
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC NameN-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C16H18BrNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10,18-19H,1-3H3
InChIKeyCFESEDJADQPQAE-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': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide (CID 1010019) is N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Br)c2)cc1.
What is the InChIKey of N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide?
The InChIKey is CFESEDJADQPQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10,18-19H,1-3H3.
What are the key properties of N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide?
N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide 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 N-(3-bromo-4-hydroxyphenyl)-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 1010019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).