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

C18H18Cl2N8O3S — CID 155560635

IUPAC1-[4-(3,4-dichloroanilino)-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)c(Cl)c2)n1
InChIInChI=1S/C18H18Cl2N8O3S/c1-28(2)17-25-15(22-11-5-8-13(19)14(20)9-11)24-16(26-17)27-18(29)23-10-3-6-12(7-4-10)32(21,30)31/h3-9H,1-2H3,(H2,21,30,31)(H3,22,23,24,25,26,27,29)
InChIKeyRUIDIXNBXJRQGS-UHFFFAOYSA-N
MW497.37 g/mol
LogP3.28
Rot. Bonds6

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

1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155560635) has the molecular formula C18H18Cl2N8O3S and a molecular weight of 497.37 g/mol. Its IUPAC name is 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155560635
Molecular FormulaC18H18Cl2N8O3S
Molecular Weight497.37 g/mol
Exact Mass496.06
IUPAC Name1-[4-(3,4-dichloroanilino)-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)c(Cl)c2)n1
InChIInChI=1S/C18H18Cl2N8O3S/c1-28(2)17-25-15(22-11-5-8-13(19)14(20)9-11)24-16(26-17)27-18(29)23-10-3-6-12(7-4-10)32(21,30)31/h3-9H,1-2H3,(H2,21,30,31)(H3,22,23,24,25,26,27,29)
InChIKeyRUIDIXNBXJRQGS-UHFFFAOYSA-N
XLogP3.28
TPSA155.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-Chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 76332523
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187426
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-[4-(4-Chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155527060
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
1-[4-(Dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155549677
1-[4-Chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155554533
1-[4-Anilino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155554840
1-[4-Chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155555718

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155560635) is 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(3,4-dichloroanilino)-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)c(Cl)c2)n1.
What is the InChIKey of 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is RUIDIXNBXJRQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N8O3S/c1-28(2)17-25-15(22-11-5-8-13(19)14(20)9-11)24-16(26-17)27-18(29)23-10-3-6-12(7-4-10)32(21,30)31/h3-9H,1-2H3,(H2,21,30,31)(H3,22,23,24,25,26,27,29).
What are the key properties of 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 497.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155560635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).