(3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate

C21H16N2O4S — CID 162652460

IUPAC(3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate
SMILESCc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c1
InChIInChI=1S/C21H16N2O4S/c1-15-4-2-6-17(12-15)21(24)23-18-8-10-20(11-9-18)28(25,26)27-19-7-3-5-16(13-19)14-22/h2-13H,1H3,(H,23,24)
InChIKeyZDBXAGLBYMESDU-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.89
Rot. Bonds5

About (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate

(3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate (PubChem CID 162652460) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate.

Molecular Properties

Compound Name(3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate
PubChem CID162652460
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name(3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate
SMILESCc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c1
InChIInChI=1S/C21H16N2O4S/c1-15-4-2-6-17(12-15)21(24)23-18-8-10-20(11-9-18)28(25,26)27-19-7-3-5-16(13-19)14-22/h2-13H,1H3,(H,23,24)
InChIKeyZDBXAGLBYMESDU-UHFFFAOYSA-N
XLogP3.89
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate?
The IUPAC name of (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate (CID 162652460) is (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate.
What is the SMILES notation for (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate?
The canonical SMILES for (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate is Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c1.
What is the InChIKey of (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate?
The InChIKey is ZDBXAGLBYMESDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-15-4-2-6-17(12-15)21(24)23-18-8-10-20(11-9-18)28(25,26)27-19-7-3-5-16(13-19)14-22/h2-13H,1H3,(H,23,24).
What are the key properties of (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate?
(3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate has a molecular weight of 392.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate is sourced from PubChem (CID 162652460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).