[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate

C15H18N2O8S — CID 3916935

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O8S/c1-26(22,23)13-5-4-10(7-12(13)17(20)21)15(19)25-9-14(18)16-8-11-3-2-6-24-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,18)
InChIKeyWHRMIACERZRUBG-UHFFFAOYSA-N
MW386.38 g/mol
LogP0.45
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 3916935) has the molecular formula C15H18N2O8S and a molecular weight of 386.38 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID3916935
Molecular FormulaC15H18N2O8S
Molecular Weight386.38 g/mol
Exact Mass386.08
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O8S/c1-26(22,23)13-5-4-10(7-12(13)17(20)21)15(19)25-9-14(18)16-8-11-3-2-6-24-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,18)
InChIKeyWHRMIACERZRUBG-UHFFFAOYSA-N
XLogP0.45
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
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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Related Compounds

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
(2-Oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
CID 4573708
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
[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
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 3916935) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is WHRMIACERZRUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8S/c1-26(22,23)13-5-4-10(7-12(13)17(20)21)15(19)25-9-14(18)16-8-11-3-2-6-24-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,18).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 386.38 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 3916935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).