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

C21H22Cl2N8O3S — CID 155529376

IUPAC1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H22Cl2N8O3S/c22-16-9-6-14(12-17(16)23)25-18-27-19(29-20(28-18)31-10-2-1-3-11-31)30-21(32)26-13-4-7-15(8-5-13)35(24,33)34/h4-9,12H,1-3,10-11H2,(H2,24,33,34)(H3,25,26,27,28,29,30,32)
InChIKeyUCCNLVBEMBLNMO-UHFFFAOYSA-N
MW537.43 g/mol
LogP4.20
Rot. Bonds6

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

1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155529376) has the molecular formula C21H22Cl2N8O3S and a molecular weight of 537.43 g/mol. Its IUPAC name is 1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155529376
Molecular FormulaC21H22Cl2N8O3S
Molecular Weight537.43 g/mol
Exact Mass536.09
IUPAC Name1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H22Cl2N8O3S/c22-16-9-6-14(12-17(16)23)25-18-27-19(29-20(28-18)31-10-2-1-3-11-31)30-21(32)26-13-4-7-15(8-5-13)35(24,33)34/h4-9,12H,1-3,10-11H2,(H2,24,33,34)(H3,25,26,27,28,29,30,32)
InChIKeyUCCNLVBEMBLNMO-UHFFFAOYSA-N
XLogP4.20
TPSA155.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.43
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-chloro-N-(3,4-dichlorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62869331
N-(4-chlorophenyl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide
CID 58865197
N-[4-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]acetamide
CID 7192885
1-(4-piperidin-1-ylphenyl)-3-(3-sulfamoylphenyl)urea
CID 71896243
1-(3-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71807352
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
N-(4-chlorophenyl)-4-hydrazinyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80911509
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 112926654
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide
CID 58865439
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155529376) is 1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(3,4-dichloroanilino)-6-piperidin-1-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(N3CCCCC3)n2)cc1.
What is the InChIKey of 1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is UCCNLVBEMBLNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N8O3S/c22-16-9-6-14(12-17(16)23)25-18-27-19(29-20(28-18)31-10-2-1-3-11-31)30-21(32)26-13-4-7-15(8-5-13)35(24,33)34/h4-9,12H,1-3,10-11H2,(H2,24,33,34)(H3,25,26,27,28,29,30,32).
What are the key properties of 1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-(3,4-dichloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 537.43 g/mol, XLogP of 4.20, 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-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155529376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).