methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate

C16H20N2O5S — CID 3635322

IUPACmethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5S/c1-11-5-7-17(8-6-11)15(19)10-24-14-4-3-12(16(20)23-2)9-13(14)18(21)22/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyQSMGHHDROSOCJL-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.73
Rot. Bonds5

About methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate

methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate (PubChem CID 3635322) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate
PubChem CID3635322
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5S/c1-11-5-7-17(8-6-11)15(19)10-24-14-4-3-12(16(20)23-2)9-13(14)18(21)22/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyQSMGHHDROSOCJL-UHFFFAOYSA-N
XLogP2.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24979358
Methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 2767715
4-Methyl-2,3-dihydro-1,4-benzothiazine-6-carboxylic acid methyl ester
CID 5309286
Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
CID 722902
Ethyl 10-(3-nitrobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate
CID 16028788
ethyl 4-allyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 3244042
Ethyl ({4-[(4-methylpiperazin-1-yl)carbonyl]-2-nitrophenyl}thio)acetate
CID 4070884
Methyl 4-{[2-(cyclopentylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4086810
Ethyl 4-({[4-(methoxycarbonyl)-2-nitrophenyl]thio}acetyl)piperazine-1-carboxylate
CID 23853521

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate (CID 3635322) is methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate is COC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The InChIKey is QSMGHHDROSOCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-11-5-7-17(8-6-11)15(19)10-24-14-4-3-12(16(20)23-2)9-13(14)18(21)22/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate has a molecular weight of 352.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 3635322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).