[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C16H20N2O7S — CID 4669347

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S/c1-3-17(12-7-8-26(23,24)10-12)14(19)9-25-16(20)13-6-4-5-11(2)15(13)18(21)22/h4-6,12H,3,7-10H2,1-2H3
InChIKeyWSXHNINDJJLKFR-UHFFFAOYSA-N
MW384.41 g/mol
LogP1.10
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 4669347) has the molecular formula C16H20N2O7S and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID4669347
Molecular FormulaC16H20N2O7S
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S/c1-3-17(12-7-8-26(23,24)10-12)14(19)9-25-16(20)13-6-4-5-11(2)15(13)18(21)22/h4-6,12H,3,7-10H2,1-2H3
InChIKeyWSXHNINDJJLKFR-UHFFFAOYSA-N
XLogP1.10
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 4669347) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is CCN(C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is WSXHNINDJJLKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7S/c1-3-17(12-7-8-26(23,24)10-12)14(19)9-25-16(20)13-6-4-5-11(2)15(13)18(21)22/h4-6,12H,3,7-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 384.41 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 4669347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).