[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate

C20H19ClN2O6S — CID 42966574

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C20H19ClN2O6S/c21-13-3-6-16(7-4-13)30-18-8-5-14(23(26)27)10-17(18)20(25)29-12-19(24)22-11-15-2-1-9-28-15/h3-8,10,15H,1-2,9,11-12H2,(H,22,24)
InChIKeyFYINGXIQEXFNBZ-UHFFFAOYSA-N
MW450.90 g/mol
LogP3.85
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate (PubChem CID 42966574) has the molecular formula C20H19ClN2O6S and a molecular weight of 450.90 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
PubChem CID42966574
Molecular FormulaC20H19ClN2O6S
Molecular Weight450.90 g/mol
Exact Mass450.07
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C20H19ClN2O6S/c21-13-3-6-16(7-4-13)30-18-8-5-14(23(26)27)10-17(18)20(25)29-12-19(24)22-11-15-2-1-9-28-15/h3-8,10,15H,1-2,9,11-12H2,(H,22,24)
InChIKeyFYINGXIQEXFNBZ-UHFFFAOYSA-N
XLogP3.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
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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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 8604071
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649687
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 41144173
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 26058020
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7440355
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
CID 8507972
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate (CID 42966574) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
The InChIKey is FYINGXIQEXFNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6S/c21-13-3-6-16(7-4-13)30-18-8-5-14(23(26)27)10-17(18)20(25)29-12-19(24)22-11-15-2-1-9-28-15/h3-8,10,15H,1-2,9,11-12H2,(H,22,24).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate has a molecular weight of 450.90 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 42966574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).