N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide

C25H19ClFN3OS2 — CID 156859919

IUPACN-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)c(SNc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H19ClFN3OS2/c1-16-4-11-20(12-5-16)32-25-21(3-2-14-28-25)24(31)29-19-10-13-22(27)23(15-19)33-30-18-8-6-17(26)7-9-18/h2-15,30H,1H3,(H,29,31)
InChIKeyJCQDRJUPTYXZNW-UHFFFAOYSA-N
MW496.03 g/mol
LogP7.71
Rot. Bonds7

About N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide

N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 156859919) has the molecular formula C25H19ClFN3OS2 and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
PubChem CID156859919
Molecular FormulaC25H19ClFN3OS2
Molecular Weight496.03 g/mol
Exact Mass495.06
IUPAC NameN-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)c(SNc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H19ClFN3OS2/c1-16-4-11-20(12-5-16)32-25-21(3-2-14-28-25)24(31)29-19-10-13-22(27)23(15-19)33-30-18-8-6-17(26)7-9-18/h2-15,30H,1H3,(H,29,31)
InChIKeyJCQDRJUPTYXZNW-UHFFFAOYSA-N
XLogP7.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide 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 N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide (CID 156859919) is N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)c(SNc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is JCQDRJUPTYXZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3OS2/c1-16-4-11-20(12-5-16)32-25-21(3-2-14-28-25)24(31)29-19-10-13-22(27)23(15-19)33-30-18-8-6-17(26)7-9-18/h2-15,30H,1H3,(H,29,31).
What are the key properties of N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 156859919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).