methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate

C15H21N5O5S — CID 54062709

IUPACmethyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate
SMILESCOC(=O)c1nc(C)nc(NC(=O)NS(=O)(=O)C2=CCCCCCC2)n1
InChIInChI=1S/C15H21N5O5S/c1-10-16-12(13(21)25-2)18-14(17-10)19-15(22)20-26(23,24)11-8-6-4-3-5-7-9-11/h8H,3-7,9H2,1-2H3,(H2,16,17,18,19,20,22)
InChIKeyMAVUSCJKKYSEFS-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.66
Rot. Bonds4

About methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate

methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate (PubChem CID 54062709) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate
PubChem CID54062709
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Namemethyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate
SMILESCOC(=O)c1nc(C)nc(NC(=O)NS(=O)(=O)C2=CCCCCCC2)n1
InChIInChI=1S/C15H21N5O5S/c1-10-16-12(13(21)25-2)18-14(17-10)19-15(22)20-26(23,24)11-8-6-4-3-5-7-9-11/h8H,3-7,9H2,1-2H3,(H2,16,17,18,19,20,22)
InChIKeyMAVUSCJKKYSEFS-UHFFFAOYSA-N
XLogP1.66
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate?
The IUPAC name of methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate (CID 54062709) is methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate?
The canonical SMILES for methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate is COC(=O)c1nc(C)nc(NC(=O)NS(=O)(=O)C2=CCCCCCC2)n1.
What is the InChIKey of methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate?
The InChIKey is MAVUSCJKKYSEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-10-16-12(13(21)25-2)18-14(17-10)19-15(22)20-26(23,24)11-8-6-4-3-5-7-9-11/h8H,3-7,9H2,1-2H3,(H2,16,17,18,19,20,22).
What are the key properties of methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate?
methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cycloocten-1-ylsulfonylcarbamoylamino)-6-methyl-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 54062709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).