[3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate

C26H21NO4S — CID 135030752

IUPAC[3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)c2cccc(OC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H21NO4S/c1-20-15-17-25(18-16-20)32(29,30)27(22-11-6-3-7-12-22)23-13-8-14-24(19-23)31-26(28)21-9-4-2-5-10-21/h2-19H,1H3
InChIKeyFKBSKLHKIARKBP-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.74
Rot. Bonds6

About [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate

[3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate (PubChem CID 135030752) has the molecular formula C26H21NO4S and a molecular weight of 443.52 g/mol. Its IUPAC name is [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate.

Molecular Properties

Compound Name[3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate
PubChem CID135030752
Molecular FormulaC26H21NO4S
Molecular Weight443.52 g/mol
Exact Mass443.12
IUPAC Name[3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)c2cccc(OC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H21NO4S/c1-20-15-17-25(18-16-20)32(29,30)27(22-11-6-3-7-12-22)23-13-8-14-24(19-23)31-26(28)21-9-4-2-5-10-21/h2-19H,1H3
InChIKeyFKBSKLHKIARKBP-UHFFFAOYSA-N
XLogP5.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate?
The IUPAC name of [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate (CID 135030752) is [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate.
What is the SMILES notation for [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate?
The canonical SMILES for [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate is Cc1ccc(S(=O)(=O)N(c2ccccc2)c2cccc(OC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate?
The InChIKey is FKBSKLHKIARKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4S/c1-20-15-17-25(18-16-20)32(29,30)27(22-11-6-3-7-12-22)23-13-8-14-24(19-23)31-26(28)21-9-4-2-5-10-21/h2-19H,1H3.
What are the key properties of [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate?
[3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate has a molecular weight of 443.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-(4-methylphenyl)sulfonylanilino)phenyl] benzoate is sourced from PubChem (CID 135030752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).