[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate

C18H22N2O5S — CID 3291643

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S/c1-13(2)10-20(16-7-8-26(23,24)12-16)17(21)11-25-18(22)15-5-3-14(9-19)4-6-15/h3-6,13,16H,7-8,10-12H2,1-2H3
InChIKeyDUCWSRYXAFFRRZ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.39
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 3291643) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID3291643
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S/c1-13(2)10-20(16-7-8-26(23,24)12-16)17(21)11-25-18(22)15-5-3-14(9-19)4-6-15/h3-6,13,16H,7-8,10-12H2,1-2H3
InChIKeyDUCWSRYXAFFRRZ-UHFFFAOYSA-N
XLogP1.39
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate (CID 3291643) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate is CC(C)CN(C(=O)COC(=O)c1ccc(C#N)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is DUCWSRYXAFFRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13(2)10-20(16-7-8-26(23,24)12-16)17(21)11-25-18(22)15-5-3-14(9-19)4-6-15/h3-6,13,16H,7-8,10-12H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 378.45 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 3291643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).