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

C20H20Cl2N8O4S — CID 155525313

IUPAC1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H20Cl2N8O4S/c21-15-6-3-13(11-16(15)22)24-17-26-18(28-19(27-17)30-7-9-34-10-8-30)29-20(31)25-12-1-4-14(5-2-12)35(23,32)33/h1-6,11H,7-10H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31)
InChIKeyAUIDVLAIFVQAEX-UHFFFAOYSA-N
MW539.41 g/mol
LogP3.05
Rot. Bonds6

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

1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155525313) has the molecular formula C20H20Cl2N8O4S and a molecular weight of 539.41 g/mol. Its IUPAC name is 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155525313
Molecular FormulaC20H20Cl2N8O4S
Molecular Weight539.41 g/mol
Exact Mass538.07
IUPAC Name1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H20Cl2N8O4S/c21-15-6-3-13(11-16(15)22)24-17-26-18(28-19(27-17)30-7-9-34-10-8-30)29-20(31)25-12-1-4-14(5-2-12)35(23,32)33/h1-6,11H,7-10H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31)
InChIKeyAUIDVLAIFVQAEX-UHFFFAOYSA-N
XLogP3.05
TPSA164.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

4-[(4-Anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 35871284
1-[4-(4-Fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155519064
1-(4-Anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)-3-(4-sulfamoylphenyl)urea
CID 155521930
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-Chloro-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155555718
1-[4-Morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155556889
1-[4-(3,4-Dichloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155560635
2-N,4-N-bis(3,4-dichlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 127025692
1-(2-Chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea
CID 19734187

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155525313) is 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is AUIDVLAIFVQAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N8O4S/c21-15-6-3-13(11-16(15)22)24-17-26-18(28-19(27-17)30-7-9-34-10-8-30)29-20(31)25-12-1-4-14(5-2-12)35(23,32)33/h1-6,11H,7-10H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31).
What are the key properties of 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 539.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155525313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).