[4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate

C31H23NO5S — CID 2285513

IUPAC[4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H23NO5S/c1-22-16-18-25(19-17-22)38(35,36)32(30(33)23-10-4-2-5-11-23)28-20-21-29(27-15-9-8-14-26(27)28)37-31(34)24-12-6-3-7-13-24/h2-21H,1H3
InChIKeySKZOTBGWABNXDI-UHFFFAOYSA-N
MW521.59 g/mol
LogP6.40
Rot. Bonds6

About [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate

[4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate (PubChem CID 2285513) has the molecular formula C31H23NO5S and a molecular weight of 521.59 g/mol. Its IUPAC name is [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate
PubChem CID2285513
Molecular FormulaC31H23NO5S
Molecular Weight521.59 g/mol
Exact Mass521.13
IUPAC Name[4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H23NO5S/c1-22-16-18-25(19-17-22)38(35,36)32(30(33)23-10-4-2-5-11-23)28-20-21-29(27-15-9-8-14-26(27)28)37-31(34)24-12-6-3-7-13-24/h2-21H,1H3
InChIKeySKZOTBGWABNXDI-UHFFFAOYSA-N
XLogP6.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate 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 [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate?
The IUPAC name of [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate (CID 2285513) is [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate.
What is the SMILES notation for [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate?
The canonical SMILES for [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate is Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate?
The InChIKey is SKZOTBGWABNXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO5S/c1-22-16-18-25(19-17-22)38(35,36)32(30(33)23-10-4-2-5-11-23)28-20-21-29(27-15-9-8-14-26(27)28)37-31(34)24-12-6-3-7-13-24/h2-21H,1H3.
What are the key properties of [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate?
[4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate has a molecular weight of 521.59 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzoyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] benzoate is sourced from PubChem (CID 2285513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).