[4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate

C23H17NO4S — CID 155564260

IUPAC[4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H17NO4S/c25-23(19-11-10-17-6-4-5-7-18(17)16-19)24-20-12-14-21(15-13-20)28-29(26,27)22-8-2-1-3-9-22/h1-16H,(H,24,25)
InChIKeyWJAZEJBEXRUXAC-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.86
Rot. Bonds5

About [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate

[4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate (PubChem CID 155564260) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate
PubChem CID155564260
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name[4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H17NO4S/c25-23(19-11-10-17-6-4-5-7-18(17)16-19)24-20-12-14-21(15-13-20)28-29(26,27)22-8-2-1-3-9-22/h1-16H,(H,24,25)
InChIKeyWJAZEJBEXRUXAC-UHFFFAOYSA-N
XLogP4.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(naphthalene-2-carbonylamino)phenyl] 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 [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate?
The IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate (CID 155564260) is [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate?
The canonical SMILES for [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate?
The InChIKey is WJAZEJBEXRUXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c25-23(19-11-10-17-6-4-5-7-18(17)16-19)24-20-12-14-21(15-13-20)28-29(26,27)22-8-2-1-3-9-22/h1-16H,(H,24,25).
What are the key properties of [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate?
[4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate has a molecular weight of 403.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalene-2-carbonylamino)phenyl] benzenesulfonate is sourced from PubChem (CID 155564260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).