[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate

C18H18N2O5S — CID 2619020

IUPAC[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESCCCNC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5S/c1-2-10-19-17(21)12-25-18(22)13-8-9-16(15(11-13)20(23)24)26-14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H,19,21)
InChIKeyJBLQLQMYJVYIAB-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.43
Rot. Bonds8

About [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate

[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate (PubChem CID 2619020) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
PubChem CID2619020
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESCCCNC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5S/c1-2-10-19-17(21)12-25-18(22)13-8-9-16(15(11-13)20(23)24)26-14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H,19,21)
InChIKeyJBLQLQMYJVYIAB-UHFFFAOYSA-N
XLogP3.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619101
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
ethyl 4-(2-methylpropyl)-2-[[2-(3-nitro-4-phenylsulfanylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3976388
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2472627
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7569882
naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
CID 4574380
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4672573
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate (CID 2619020) is [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate is CCCNC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate?
The InChIKey is JBLQLQMYJVYIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-2-10-19-17(21)12-25-18(22)13-8-9-16(15(11-13)20(23)24)26-14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate?
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate has a molecular weight of 374.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate is sourced from PubChem (CID 2619020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).