[4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate

C25H19N3O5S — CID 12005451

IUPAC[4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIInChI=1S/C25H19N3O5S/c1-18-2-8-23(9-3-18)34(31,32)28(24(29)19-10-14-26-15-11-19)21-4-6-22(7-5-21)33-25(30)20-12-16-27-17-13-20/h2-17H,1H3
InChIKeyGRLNKBWHOPNBNM-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.04
Rot. Bonds6

About [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate

[4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate (PubChem CID 12005451) has the molecular formula C25H19N3O5S and a molecular weight of 473.51 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
PubChem CID12005451
Molecular FormulaC25H19N3O5S
Molecular Weight473.51 g/mol
Exact Mass473.10
IUPAC Name[4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIInChI=1S/C25H19N3O5S/c1-18-2-8-23(9-3-18)34(31,32)28(24(29)19-10-14-26-15-11-19)21-4-6-22(7-5-21)33-25(30)20-12-16-27-17-13-20/h2-17H,1H3
InChIKeyGRLNKBWHOPNBNM-UHFFFAOYSA-N
XLogP4.04
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate 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-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate (CID 12005451) is [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate is Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
The InChIKey is GRLNKBWHOPNBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S/c1-18-2-8-23(9-3-18)34(31,32)28(24(29)19-10-14-26-15-11-19)21-4-6-22(7-5-21)33-25(30)20-12-16-27-17-13-20/h2-17H,1H3.
What are the key properties of [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate?
[4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate has a molecular weight of 473.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 12005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).