[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

C19H25N3O6S — CID 24817909

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESCCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C19H25N3O6S/c1-2-21(14-6-4-3-5-7-14)17(23)11-28-18(24)12-29-16-9-8-13(19(20)25)10-15(16)22(26)27/h8-10,14H,2-7,11-12H2,1H3,(H2,20,25)
InChIKeyKRAWWKFXPVLWGH-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.51
Rot. Bonds9

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 24817909) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
PubChem CID24817909
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESCCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C19H25N3O6S/c1-2-21(14-6-4-3-5-7-14)17(23)11-28-18(24)12-29-16-9-8-13(19(20)25)10-15(16)22(26)27/h8-10,14H,2-7,11-12H2,1H3,(H2,20,25)
InChIKeyKRAWWKFXPVLWGH-UHFFFAOYSA-N
XLogP2.51
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (CID 24817909) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is CCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is KRAWWKFXPVLWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-2-21(14-6-4-3-5-7-14)17(23)11-28-18(24)12-29-16-9-8-13(19(20)25)10-15(16)22(26)27/h8-10,14H,2-7,11-12H2,1H3,(H2,20,25).
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 423.49 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24817909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).