[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

C19H22N2O5S — CID 8566993

IUPAC[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C2=CCCCC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5S/c1-27-17-10-7-13(11-16(17)21(24)25)19(23)26-12-18(22)20(15-8-9-15)14-5-3-2-4-6-14/h5,7,10-11,15H,2-4,6,8-9,12H2,1H3
InChIKeyHJHQXNIKRLVVMB-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.92
Rot. Bonds7

About [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 8566993) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID8566993
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C2=CCCCC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5S/c1-27-17-10-7-13(11-16(17)21(24)25)19(23)26-12-18(22)20(15-8-9-15)14-5-3-2-4-6-14/h5,7,10-11,15H,2-4,6,8-9,12H2,1H3
InChIKeyHJHQXNIKRLVVMB-UHFFFAOYSA-N
XLogP3.92
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

N-(cyclohexen-1-yl)-N-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 8520574
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 30974212
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362037
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678728
N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
CID 83202866
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 75401976
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 8566993) is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCC(=O)N(C2=CCCCC2)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is HJHQXNIKRLVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-27-17-10-7-13(11-16(17)21(24)25)19(23)26-12-18(22)20(15-8-9-15)14-5-3-2-4-6-14/h5,7,10-11,15H,2-4,6,8-9,12H2,1H3.
What are the key properties of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 390.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 8566993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).