[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C17H22N2O7S2 — CID 25163797

IUPAC[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O7S2/c1-2-8-18(14-7-9-28(24,25)12-14)16(20)10-26-17(21)11-27-15-5-3-13(4-6-15)19(22)23/h3-6,14H,2,7-12H2,1H3
InChIKeySGGABVMKJZXTBL-UHFFFAOYSA-N
MW430.50 g/mol
LogP1.66
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 25163797) has the molecular formula C17H22N2O7S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID25163797
Molecular FormulaC17H22N2O7S2
Molecular Weight430.50 g/mol
Exact Mass430.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O7S2/c1-2-8-18(14-7-9-28(24,25)12-14)16(20)10-26-17(21)11-27-15-5-3-13(4-6-15)19(22)23/h3-6,14H,2,7-12H2,1H3
InChIKeySGGABVMKJZXTBL-UHFFFAOYSA-N
XLogP1.66
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 25163797) is [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is SGGABVMKJZXTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7S2/c1-2-8-18(14-7-9-28(24,25)12-14)16(20)10-26-17(21)11-27-15-5-3-13(4-6-15)19(22)23/h3-6,14H,2,7-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 430.50 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 25163797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).