[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate

C20H20N2O7S2 — CID 4579441

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20N2O7S2/c1-21(15-9-10-31(27,28)13-15)19(23)12-29-20(24)17-11-14(22(25)26)7-8-18(17)30-16-5-3-2-4-6-16/h2-8,11,15H,9-10,12-13H2,1H3
InChIKeyOFUWISYAASIOSN-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.55
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate (PubChem CID 4579441) has the molecular formula C20H20N2O7S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
PubChem CID4579441
Molecular FormulaC20H20N2O7S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20N2O7S2/c1-21(15-9-10-31(27,28)13-15)19(23)12-29-20(24)17-11-14(22(25)26)7-8-18(17)30-16-5-3-2-4-6-16/h2-8,11,15H,9-10,12-13H2,1H3
InChIKeyOFUWISYAASIOSN-UHFFFAOYSA-N
XLogP2.55
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.55
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)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate (CID 4579441) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate is CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The InChIKey is OFUWISYAASIOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S2/c1-21(15-9-10-31(27,28)13-15)19(23)12-29-20(24)17-11-14(22(25)26)7-8-18(17)30-16-5-3-2-4-6-16/h2-8,11,15H,9-10,12-13H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate has a molecular weight of 464.52 g/mol, XLogP of 2.55, 7 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)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate is sourced from PubChem (CID 4579441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).