[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate

C33H27NO5S — CID 23861752

IUPAC[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H27NO5S/c1-22-8-14-25(15-9-22)32(35)34(40(37,38)27-18-12-24(3)13-19-27)30-20-21-31(29-7-5-4-6-28(29)30)39-33(36)26-16-10-23(2)11-17-26/h4-21H,1-3H3
InChIKeyPWJSHHKXILOKNU-UHFFFAOYSA-N
MW549.65 g/mol
LogP7.02
Rot. Bonds6

About [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate

[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate (PubChem CID 23861752) has the molecular formula C33H27NO5S and a molecular weight of 549.65 g/mol. Its IUPAC name is [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate
PubChem CID23861752
Molecular FormulaC33H27NO5S
Molecular Weight549.65 g/mol
Exact Mass549.16
IUPAC Name[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H27NO5S/c1-22-8-14-25(15-9-22)32(35)34(40(37,38)27-18-12-24(3)13-19-27)30-20-21-31(29-7-5-4-6-28(29)30)39-33(36)26-16-10-23(2)11-17-26/h4-21H,1-3H3
InChIKeyPWJSHHKXILOKNU-UHFFFAOYSA-N
XLogP7.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate 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

[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
CID 23775472
N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210993
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 19210991
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225
4-methyl-N-[4-[(4-methylbenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 5128744
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)benzamide
CID 19210622
[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 23989871
[1-[(Z)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6264639
N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-phenylbenzamide
CID 19211132
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid
CID 23994055

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate?
The IUPAC name of [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate (CID 23861752) is [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate.
What is the SMILES notation for [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate?
The canonical SMILES for [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate?
The InChIKey is PWJSHHKXILOKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO5S/c1-22-8-14-25(15-9-22)32(35)34(40(37,38)27-18-12-24(3)13-19-27)30-20-21-31(29-7-5-4-6-28(29)30)39-33(36)26-16-10-23(2)11-17-26/h4-21H,1-3H3.
What are the key properties of [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate?
[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate has a molecular weight of 549.65 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate is sourced from PubChem (CID 23861752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).