[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

C18H23N3O6S — CID 24983096

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESNC(=O)c1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6S/c19-18(24)13-6-7-15(14(8-13)21(25)26)28-11-17(23)27-10-16(22)20-9-12-4-2-1-3-5-12/h6-8,12H,1-5,9-11H2,(H2,19,24)(H,20,22)
InChIKeyHTYBYJDSHWTWDR-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.03
Rot. Bonds9

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 24983096) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
PubChem CID24983096
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESNC(=O)c1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6S/c19-18(24)13-6-7-15(14(8-13)21(25)26)28-11-17(23)27-10-16(22)20-9-12-4-2-1-3-5-12/h6-8,12H,1-5,9-11H2,(H2,19,24)(H,20,22)
InChIKeyHTYBYJDSHWTWDR-UHFFFAOYSA-N
XLogP2.03
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (CID 24983096) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is NC(=O)c1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is HTYBYJDSHWTWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c19-18(24)13-6-7-15(14(8-13)21(25)26)28-11-17(23)27-10-16(22)20-9-12-4-2-1-3-5-12/h6-8,12H,1-5,9-11H2,(H2,19,24)(H,20,22).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 409.46 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24983096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).