[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

C17H20Cl3NO5S — CID 4840497

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20Cl3NO5S/c1-10(2)7-21(11-5-6-27(24,25)9-11)14(22)8-26-17(23)15-12(18)3-4-13(19)16(15)20/h3-4,10-11H,5-9H2,1-2H3
InChIKeyBADROXZZUOQEOI-UHFFFAOYSA-N
MW456.78 g/mol
LogP3.48
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 4840497) has the molecular formula C17H20Cl3NO5S and a molecular weight of 456.78 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID4840497
Molecular FormulaC17H20Cl3NO5S
Molecular Weight456.78 g/mol
Exact Mass455.01
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20Cl3NO5S/c1-10(2)7-21(11-5-6-27(24,25)9-11)14(22)8-26-17(23)15-12(18)3-4-13(19)16(15)20/h3-4,10-11H,5-9H2,1-2H3
InChIKeyBADROXZZUOQEOI-UHFFFAOYSA-N
XLogP3.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.78
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 4840497) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is CC(C)CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is BADROXZZUOQEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3NO5S/c1-10(2)7-21(11-5-6-27(24,25)9-11)14(22)8-26-17(23)15-12(18)3-4-13(19)16(15)20/h3-4,10-11H,5-9H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 456.78 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 4840497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).