2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid

C25H23N3O4S — CID 67839477

IUPAC2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid
SMILESCCc1cc(=NNS(=O)(=O)c2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1C
InChIInChI=1S/C25H23N3O4S/c1-3-18-16-23(22-10-6-7-11-24(22)28(18)2)26-27-33(31,32)19-14-12-17(13-15-19)20-8-4-5-9-21(20)25(29)30/h4-16,27H,3H2,1-2H3,(H,29,30)
InChIKeyRAODFYNEHJWXRR-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid

2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid (PubChem CID 67839477) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid
PubChem CID67839477
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid
SMILESCCc1cc(=NNS(=O)(=O)c2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1C
InChIInChI=1S/C25H23N3O4S/c1-3-18-16-23(22-10-6-7-11-24(22)28(18)2)26-27-33(31,32)19-14-12-17(13-15-19)20-8-4-5-9-21(20)25(29)30/h4-16,27H,3H2,1-2H3,(H,29,30)
InChIKeyRAODFYNEHJWXRR-UHFFFAOYSA-N
XLogP3.90
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid (CID 67839477) is 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid is CCc1cc(=NNS(=O)(=O)c2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1C.
What is the InChIKey of 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid?
The InChIKey is RAODFYNEHJWXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-18-16-23(22-10-6-7-11-24(22)28(18)2)26-27-33(31,32)19-14-12-17(13-15-19)20-8-4-5-9-21(20)25(29)30/h4-16,27H,3H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid?
2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid has a molecular weight of 461.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-ethyl-1-methylquinolin-4-ylidene)amino]sulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 67839477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).