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

C15H18N2O5S — CID 4086810

IUPACmethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5S/c1-22-15(19)10-6-7-13(12(8-10)17(20)21)23-9-14(18)16-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H,16,18)
InChIKeyALYMUADOBOHLSJ-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.53
Rot. Bonds6

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

methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate (PubChem CID 4086810) has the molecular formula C15H18N2O5S and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
PubChem CID4086810
Molecular FormulaC15H18N2O5S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5S/c1-22-15(19)10-6-7-13(12(8-10)17(20)21)23-9-14(18)16-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H,16,18)
InChIKeyALYMUADOBOHLSJ-UHFFFAOYSA-N
XLogP2.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.53
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-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
[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-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
CID 2364024
4-[2-(Cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2555488
Methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate
CID 722902
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3404832
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-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate (CID 4086810) is methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate is COC(=O)c1ccc(SCC(=O)NC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The InChIKey is ALYMUADOBOHLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-22-15(19)10-6-7-13(12(8-10)17(20)21)23-9-14(18)16-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H,16,18).
What are the key properties of methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate has a molecular weight of 338.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 4086810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).