4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide

C16H18ClNO3S — CID 754027

IUPAC4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C16H18ClNO3S/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
InChIKeyLBQQJRMADSRJCJ-UHFFFAOYSA-N
MW339.84 g/mol
LogP4.14
Rot. Bonds3

About 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide

4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide (PubChem CID 754027) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide
PubChem CID754027
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C16H18ClNO3S/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
InChIKeyLBQQJRMADSRJCJ-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.14
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 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide (CID 754027) is 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide?
The InChIKey is LBQQJRMADSRJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/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 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide?
4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide has a molecular weight of 339.84 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 754027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).