methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate

C17H16N2O5S — CID 4615996

IUPACmethyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-24-17(21)13-7-8-15(14(9-13)19(22)23)25-11-16(20)18-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyOEBOCDGPJZNEGH-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.79
Rot. Bonds7

About methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate

methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate (PubChem CID 4615996) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
PubChem CID4615996
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-24-17(21)13-7-8-15(14(9-13)19(22)23)25-11-16(20)18-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyOEBOCDGPJZNEGH-UHFFFAOYSA-N
XLogP2.79
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.79
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

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CID 2409541
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CID 2475979
Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
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[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
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[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate (CID 4615996) is methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate is COC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The InChIKey is OEBOCDGPJZNEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-24-17(21)13-7-8-15(14(9-13)19(22)23)25-11-16(20)18-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate has a molecular weight of 360.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 4615996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).