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

C16H12Cl3N7O3S — CID 155555718

IUPAC1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C16H12Cl3N7O3S/c17-11-6-3-9(7-12(11)18)21-14-23-13(19)24-15(25-14)26-16(27)22-8-1-4-10(5-2-8)30(20,28)29/h1-7H,(H2,20,28,29)(H3,21,22,23,24,25,26,27)
InChIKeyPBGUTRFSSRMELI-UHFFFAOYSA-N
MW488.74 g/mol
LogP3.87
Rot. Bonds5

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

1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155555718) has the molecular formula C16H12Cl3N7O3S and a molecular weight of 488.74 g/mol. Its IUPAC name is 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155555718
Molecular FormulaC16H12Cl3N7O3S
Molecular Weight488.74 g/mol
Exact Mass486.98
IUPAC Name1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C16H12Cl3N7O3S/c17-11-6-3-9(7-12(11)18)21-14-23-13(19)24-15(25-14)26-16(27)22-8-1-4-10(5-2-8)30(20,28)29/h1-7H,(H2,20,28,29)(H3,21,22,23,24,25,26,27)
InChIKeyPBGUTRFSSRMELI-UHFFFAOYSA-N
XLogP3.87
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.74
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-Chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 76332523
1-[4-Chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155520314
1-(4-Anilino-6-chloro-1,3,5-triazin-2-yl)-3-(4-sulfamoylphenyl)urea
CID 155523406
1-[4-(3,4-Dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155525313
1-[5-Amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea
CID 155527018
1-[4-(4-Chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155527060
1-[4-Chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155528345
1-[4-(3,4-Dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155529376
1-[4-(4-Chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155532587
1-[4-Chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155554533
1-[4-(3,4-Dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155560635
Benzenesulfonamide, 4-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]-
CID 250644

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155555718) is 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is PBGUTRFSSRMELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N7O3S/c17-11-6-3-9(7-12(11)18)21-14-23-13(19)24-15(25-14)26-16(27)22-8-1-4-10(5-2-8)30(20,28)29/h1-7H,(H2,20,28,29)(H3,21,22,23,24,25,26,27).
What are the key properties of 1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 488.74 g/mol, XLogP of 3.87, 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-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155555718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).