[4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate

C23H23NO4S — CID 177375417

IUPAC[4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate
SMILESCCCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H23NO4S/c1-3-4-18-7-15-22(16-8-18)29(26,27)28-21-13-11-20(12-14-21)24-23(25)19-9-5-17(2)6-10-19/h5-16H,3-4H2,1-2H3,(H,24,25)
InChIKeyDSKAGVGARROSJS-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.97
Rot. Bonds7

About [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate

[4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate (PubChem CID 177375417) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate
PubChem CID177375417
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate
SMILESCCCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H23NO4S/c1-3-4-18-7-15-22(16-8-18)29(26,27)28-21-13-11-20(12-14-21)24-23(25)19-9-5-17(2)6-10-19/h5-16H,3-4H2,1-2H3,(H,24,25)
InChIKeyDSKAGVGARROSJS-UHFFFAOYSA-N
XLogP4.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.97
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-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate?
The IUPAC name of [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate (CID 177375417) is [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate.
What is the SMILES notation for [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate?
The canonical SMILES for [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate is CCCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate?
The InChIKey is DSKAGVGARROSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-4-18-7-15-22(16-8-18)29(26,27)28-21-13-11-20(12-14-21)24-23(25)19-9-5-17(2)6-10-19/h5-16H,3-4H2,1-2H3,(H,24,25).
What are the key properties of [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate?
[4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate has a molecular weight of 409.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate is sourced from PubChem (CID 177375417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).