2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

C16H18Cl2N6O6S3 — CID 11664055

IUPAC2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESCS(=O)(=O)NC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C16H18Cl2N6O6S3/c1-33(27,28)24-16(26)30-6-8-32-31-7-5-29-15(25)21-14-20-13(19)12(22-23-14)9-3-2-4-10(17)11(9)18/h2-4H,5-8H2,1H3,(H,24,26)(H3,19,20,21,23,25)
InChIKeyCWDVUHOYXCBNER-UHFFFAOYSA-N
MW557.46 g/mol
LogP3.04
Rot. Bonds10

About 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 11664055) has the molecular formula C16H18Cl2N6O6S3 and a molecular weight of 557.46 g/mol. Its IUPAC name is 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.

Molecular Properties

Compound Name2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID11664055
Molecular FormulaC16H18Cl2N6O6S3
Molecular Weight557.46 g/mol
Exact Mass555.98
IUPAC Name2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESCS(=O)(=O)NC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C16H18Cl2N6O6S3/c1-33(27,28)24-16(26)30-6-8-32-31-7-5-29-15(25)21-14-20-13(19)12(22-23-14)9-3-2-4-10(17)11(9)18/h2-4H,5-8H2,1H3,(H,24,26)(H3,19,20,21,23,25)
InChIKeyCWDVUHOYXCBNER-UHFFFAOYSA-N
XLogP3.04
TPSA175.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The IUPAC name of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (CID 11664055) is 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.
What is the SMILES notation for 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The canonical SMILES for 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is CS(=O)(=O)NC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is CWDVUHOYXCBNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O6S3/c1-33(27,28)24-16(26)30-6-8-32-31-7-5-29-15(25)21-14-20-13(19)12(22-23-14)9-3-2-4-10(17)11(9)18/h2-4H,5-8H2,1H3,(H,24,26)(H3,19,20,21,23,25).
What are the key properties of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 557.46 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 11664055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).