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

C21H20BrNO5S2 — CID 1252615

IUPAC4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C21H20BrNO5S2/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
InChIKeyNQZRHUFGBBMBNI-UHFFFAOYSA-N
MW510.43 g/mol
LogP4.71
Rot. Bonds5

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

4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide (PubChem CID 1252615) has the molecular formula C21H20BrNO5S2 and a molecular weight of 510.43 g/mol. Its IUPAC name is 4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
PubChem CID1252615
Molecular FormulaC21H20BrNO5S2
Molecular Weight510.43 g/mol
Exact Mass509.00
IUPAC Name4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C21H20BrNO5S2/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
InChIKeyNQZRHUFGBBMBNI-UHFFFAOYSA-N
XLogP4.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 54.71
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-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide (CID 1252615) is 4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-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(Br)cc3)c2C)cc1.
What is the InChIKey of 4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
The InChIKey is NQZRHUFGBBMBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5S2/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-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide?
4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide has a molecular weight of 510.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 1252615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).