2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate

C14H15N3O5S — CID 78316756

IUPAC2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN2CC(C#N)C(=O)NC2=O)cc1
InChIInChI=1S/C14H15N3O5S/c1-10-2-4-12(5-3-10)23(20,21)22-7-6-17-9-11(8-15)13(18)16-14(17)19/h2-5,11H,6-7,9H2,1H3,(H,16,18,19)
InChIKeyZHOHMZOJFMJMOQ-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.39
Rot. Bonds5

About 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate

2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 78316756) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate
PubChem CID78316756
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN2CC(C#N)C(=O)NC2=O)cc1
InChIInChI=1S/C14H15N3O5S/c1-10-2-4-12(5-3-10)23(20,21)22-7-6-17-9-11(8-15)13(18)16-14(17)19/h2-5,11H,6-7,9H2,1H3,(H,16,18,19)
InChIKeyZHOHMZOJFMJMOQ-UHFFFAOYSA-N
XLogP0.39
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
1-[2-(4-methylphenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116820334
2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 174340432
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
CID 86222074
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-isocyanatoethyl 4-methylbenzenesulfonate
CID 174804599

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate (CID 78316756) is 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN2CC(C#N)C(=O)NC2=O)cc1.
What is the InChIKey of 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is ZHOHMZOJFMJMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-10-2-4-12(5-3-10)23(20,21)22-7-6-17-9-11(8-15)13(18)16-14(17)19/h2-5,11H,6-7,9H2,1H3,(H,16,18,19).
What are the key properties of 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate?
2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 337.36 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 78316756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).