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

C18H19ClN8O3S — CID 155527060

IUPAC1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESCN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H19ClN8O3S/c1-27(2)17-24-15(21-12-5-3-11(19)4-6-12)23-16(25-17)26-18(28)22-13-7-9-14(10-8-13)31(20,29)30/h3-10H,1-2H3,(H2,20,29,30)(H3,21,22,23,24,25,26,28)
InChIKeyAGOBFHZJUIVCLJ-UHFFFAOYSA-N
MW462.92 g/mol
LogP2.63
Rot. Bonds6

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

1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155527060) has the molecular formula C18H19ClN8O3S and a molecular weight of 462.92 g/mol. Its IUPAC name is 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155527060
Molecular FormulaC18H19ClN8O3S
Molecular Weight462.92 g/mol
Exact Mass462.10
IUPAC Name1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESCN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H19ClN8O3S/c1-27(2)17-24-15(21-12-5-3-11(19)4-6-12)23-16(25-17)26-18(28)22-13-7-9-14(10-8-13)31(20,29)30/h3-10H,1-2H3,(H2,20,29,30)(H3,21,22,23,24,25,26,28)
InChIKeyAGOBFHZJUIVCLJ-UHFFFAOYSA-N
XLogP2.63
TPSA155.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53257414
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 53340104
4-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 11688636
4-[(4-Anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 24877657
4-[4,6-Bis-(methyl-propyl-amino)-[1,3,5]triazin-2-ylamino]-benzenesulfonamide
CID 44399501
4-[[4-Chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 76332523
1-[4-(4-Fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155517622
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-Chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155528345

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155527060) is 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is AGOBFHZJUIVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8O3S/c1-27(2)17-24-15(21-12-5-3-11(19)4-6-12)23-16(25-17)26-18(28)22-13-7-9-14(10-8-13)31(20,29)30/h3-10H,1-2H3,(H2,20,29,30)(H3,21,22,23,24,25,26,28).
What are the key properties of 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 462.92 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155527060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).