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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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).