[4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate

C19H14ClNO4S — CID 32937631

IUPAC[4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO4S/c20-15-8-6-14(7-9-15)19(22)21-16-10-12-17(13-11-16)25-26(23,24)18-4-2-1-3-5-18/h1-13H,(H,21,22)
InChIKeyFXQDESBYVHFLBI-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.36
Rot. Bonds5

About [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate

[4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate (PubChem CID 32937631) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate
PubChem CID32937631
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Name[4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO4S/c20-15-8-6-14(7-9-15)19(22)21-16-10-12-17(13-11-16)25-26(23,24)18-4-2-1-3-5-18/h1-13H,(H,21,22)
InChIKeyFXQDESBYVHFLBI-UHFFFAOYSA-N
XLogP4.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate?
The IUPAC name of [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate (CID 32937631) is [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate?
The InChIKey is FXQDESBYVHFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4S/c20-15-8-6-14(7-9-15)19(22)21-16-10-12-17(13-11-16)25-26(23,24)18-4-2-1-3-5-18/h1-13H,(H,21,22).
What are the key properties of [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate?
[4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate has a molecular weight of 387.84 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorobenzoyl)amino]phenyl] benzenesulfonate is sourced from PubChem (CID 32937631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).