1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea

C13H11ClN6O4S2 — CID 110189814

IUPAC1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea
SMILESCSc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(OCC#N)n1
InChIInChI=1S/C13H11ClN6O4S2/c1-25-13-18-10(17-12(19-13)24-7-6-15)16-11(21)20-26(22,23)9-5-3-2-4-8(9)14/h2-5H,7H2,1H3,(H2,16,17,18,19,20,21)
InChIKeyBTIAVYXHXMENIM-UHFFFAOYSA-N
MW414.86 g/mol
LogP1.66
Rot. Bonds6

About 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea

1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea (PubChem CID 110189814) has the molecular formula C13H11ClN6O4S2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea
PubChem CID110189814
Molecular FormulaC13H11ClN6O4S2
Molecular Weight414.86 g/mol
Exact Mass414.00
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea
SMILESCSc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(OCC#N)n1
InChIInChI=1S/C13H11ClN6O4S2/c1-25-13-18-10(17-12(19-13)24-7-6-15)16-11(21)20-26(22,23)9-5-3-2-4-8(9)14/h2-5H,7H2,1H3,(H2,16,17,18,19,20,21)
InChIKeyBTIAVYXHXMENIM-UHFFFAOYSA-N
XLogP1.66
TPSA146.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea (CID 110189814) is 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea is CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(OCC#N)n1.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea?
The InChIKey is BTIAVYXHXMENIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O4S2/c1-25-13-18-10(17-12(19-13)24-7-6-15)16-11(21)20-26(22,23)9-5-3-2-4-8(9)14/h2-5H,7H2,1H3,(H2,16,17,18,19,20,21).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea?
1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea has a molecular weight of 414.86 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea is sourced from PubChem (CID 110189814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).