1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

C16H13ClFN7O3S — CID 155528345

IUPAC1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13ClFN7O3S/c17-13-22-14(20-10-3-1-9(18)2-4-10)24-15(23-13)25-16(26)21-11-5-7-12(8-6-11)29(19,27)28/h1-8H,(H2,19,27,28)(H3,20,21,22,23,24,25,26)
InChIKeyLFYGESSJPKYEPF-UHFFFAOYSA-N
MW437.84 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155528345) has the molecular formula C16H13ClFN7O3S and a molecular weight of 437.84 g/mol. Its IUPAC name is 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155528345
Molecular FormulaC16H13ClFN7O3S
Molecular Weight437.84 g/mol
Exact Mass437.05
IUPAC Name1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13ClFN7O3S/c17-13-22-14(20-10-3-1-9(18)2-4-10)24-15(23-13)25-16(26)21-11-5-7-12(8-6-11)29(19,27)28/h1-8H,(H2,19,27,28)(H3,20,21,22,23,24,25,26)
InChIKeyLFYGESSJPKYEPF-UHFFFAOYSA-N
XLogP2.70
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea 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 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155528345) is 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is LFYGESSJPKYEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN7O3S/c17-13-22-14(20-10-3-1-9(18)2-4-10)24-15(23-13)25-16(26)21-11-5-7-12(8-6-11)29(19,27)28/h1-8H,(H2,19,27,28)(H3,20,21,22,23,24,25,26).
What are the key properties of 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 437.84 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155528345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).