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

C16H13Cl2N7O3S — CID 155554533

IUPAC1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13Cl2N7O3S/c17-9-1-3-10(4-2-9)20-14-22-13(18)23-15(24-14)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)
InChIKeyODRSQSHLRTWKOQ-UHFFFAOYSA-N
MW454.30 g/mol
LogP3.21
Rot. Bonds5

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

1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155554533) has the molecular formula C16H13Cl2N7O3S and a molecular weight of 454.30 g/mol. Its IUPAC name is 1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155554533
Molecular FormulaC16H13Cl2N7O3S
Molecular Weight454.30 g/mol
Exact Mass453.02
IUPAC Name1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13Cl2N7O3S/c17-9-1-3-10(4-2-9)20-14-22-13(18)23-15(24-14)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)
InChIKeyODRSQSHLRTWKOQ-UHFFFAOYSA-N
XLogP3.21
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

Benzenesulfonamide, 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-
CID 10018880
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53257414
4-[(4-Anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 24877657
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-[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-(4-Chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155548272

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155554533) is 1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is ODRSQSHLRTWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N7O3S/c17-9-1-3-10(4-2-9)20-14-22-13(18)23-15(24-14)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-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 454.30 g/mol, XLogP of 3.21, 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-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155554533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).