ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate

C18H24N2O5S — CID 4117621

IUPACethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O5S/c1-2-25-17(21)12-26-16-10-9-13(11-15(16)20(23)24)18(22)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,22)
InChIKeyMYFCEBPVZJZBLE-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.70
Rot. Bonds7

About ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 4117621) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
PubChem CID4117621
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O5S/c1-2-25-17(21)12-26-16-10-9-13(11-15(16)20(23)24)18(22)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,22)
InChIKeyMYFCEBPVZJZBLE-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.70
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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ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
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4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
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ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
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ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
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4-amino-N-cyclopentyl-3-nitrobenzamide
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N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
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N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
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N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate (CID 4117621) is ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)NC2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The InChIKey is MYFCEBPVZJZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-25-17(21)12-26-16-10-9-13(11-15(16)20(23)24)18(22)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 380.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 4117621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).