[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C17H21N3O8S — CID 16542109

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O8S/c21-16(18-12-3-8-29(25,26)11-12)10-28-17(22)14-9-13(20(23)24)1-2-15(14)19-4-6-27-7-5-19/h1-2,9,12H,3-8,10-11H2,(H,18,21)
InChIKeyCPWOPACCQRGWJB-UHFFFAOYSA-N
MW427.44 g/mol
LogP-0.11
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16542109) has the molecular formula C17H21N3O8S and a molecular weight of 427.44 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16542109
Molecular FormulaC17H21N3O8S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O8S/c21-16(18-12-3-8-29(25,26)11-12)10-28-17(22)14-9-13(20(23)24)1-2-15(14)19-4-6-27-7-5-19/h1-2,9,12H,3-8,10-11H2,(H,18,21)
InChIKeyCPWOPACCQRGWJB-UHFFFAOYSA-N
XLogP-0.11
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 2997530
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3432786
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3477046
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3947072
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
3-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4326922
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 4832077
[2-[Benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 4881963
5-Nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 5172057
[2-(Benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404239
[2-(Cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404267

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16542109) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is CPWOPACCQRGWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O8S/c21-16(18-12-3-8-29(25,26)11-12)10-28-17(22)14-9-13(20(23)24)1-2-15(14)19-4-6-27-7-5-19/h1-2,9,12H,3-8,10-11H2,(H,18,21).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 427.44 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16542109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).