[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate

C26H22N2O4S — CID 150106631

IUPAC[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2Nc2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H22N2O4S/c1-19-11-17-23(18-12-19)33(30,31)28-25-10-6-5-9-24(25)27-21-13-15-22(16-14-21)32-26(29)20-7-3-2-4-8-20/h2-18,27-28H,1H3
InChIKeyDWJLRQMXOQXODB-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.76
Rot. Bonds7

About [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate

[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate (PubChem CID 150106631) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate
PubChem CID150106631
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2Nc2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H22N2O4S/c1-19-11-17-23(18-12-19)33(30,31)28-25-10-6-5-9-24(25)27-21-13-15-22(16-14-21)32-26(29)20-7-3-2-4-8-20/h2-18,27-28H,1H3
InChIKeyDWJLRQMXOQXODB-UHFFFAOYSA-N
XLogP5.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide
CID 39977625
[4-ethenyl-3-(4-methylanilino)phenyl] benzoate
CID 175255407
methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
CID 112988470
1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-(4-anilinoanilino)phenyl] benzoate
CID 19763264
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5439954
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate?
The IUPAC name of [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate (CID 150106631) is [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate.
What is the SMILES notation for [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate?
The canonical SMILES for [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate is Cc1ccc(S(=O)(=O)Nc2ccccc2Nc2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate?
The InChIKey is DWJLRQMXOQXODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-19-11-17-23(18-12-19)33(30,31)28-25-10-6-5-9-24(25)27-21-13-15-22(16-14-21)32-26(29)20-7-3-2-4-8-20/h2-18,27-28H,1H3.
What are the key properties of [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate?
[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate has a molecular weight of 458.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate is sourced from PubChem (CID 150106631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).