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

C20H16ClNO4S — CID 155527208

IUPAC[4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C20H16ClNO4S/c1-14-2-12-19(13-3-14)27(24,25)26-18-10-8-17(9-11-18)22-20(23)15-4-6-16(21)7-5-15/h2-13H,1H3,(H,22,23)
InChIKeyYFKNAMFEYNLPMP-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.67
Rot. Bonds5

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

[4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate (PubChem CID 155527208) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is [4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate
PubChem CID155527208
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name[4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C20H16ClNO4S/c1-14-2-12-19(13-3-14)27(24,25)26-18-10-8-17(9-11-18)22-20(23)15-4-6-16(21)7-5-15/h2-13H,1H3,(H,22,23)
InChIKeyYFKNAMFEYNLPMP-UHFFFAOYSA-N
XLogP4.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.67
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] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate (CID 155527208) is [4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is YFKNAMFEYNLPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-14-2-12-19(13-3-14)27(24,25)26-18-10-8-17(9-11-18)22-20(23)15-4-6-16(21)7-5-15/h2-13H,1H3,(H,22,23).
What are the key properties of [4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate?
[4-[(4-chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 401.87 g/mol, XLogP of 4.67, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 155527208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).