4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide

C21H20ClNO5S2 — CID 1252460

IUPAC4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C21H20ClNO5S2/c1-13-4-8-17(9-5-13)29(25,26)21-15(3)20(14(2)12-19(21)24)23-30(27,28)18-10-6-16(22)7-11-18/h4-12,23-24H,1-3H3
InChIKeyNKPKFCWKSRJYIE-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.60
Rot. Bonds5

About 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide

4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide (PubChem CID 1252460) has the molecular formula C21H20ClNO5S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
PubChem CID1252460
Molecular FormulaC21H20ClNO5S2
Molecular Weight465.98 g/mol
Exact Mass465.05
IUPAC Name4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C21H20ClNO5S2/c1-13-4-8-17(9-5-13)29(25,26)21-15(3)20(14(2)12-19(21)24)23-30(27,28)18-10-6-16(22)7-11-18/h4-12,23-24H,1-3H3
InChIKeyNKPKFCWKSRJYIE-UHFFFAOYSA-N
XLogP4.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide (CID 1252460) is 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
The InChIKey is NKPKFCWKSRJYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5S2/c1-13-4-8-17(9-5-13)29(25,26)21-15(3)20(14(2)12-19(21)24)23-30(27,28)18-10-6-16(22)7-11-18/h4-12,23-24H,1-3H3.
What are the key properties of 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide has a molecular weight of 465.98 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 1252460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).