[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C18H24N2O5S — CID 16543096

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C18H24N2O5S/c1-26(23,24)20-16-9-5-8-15(12-16)18(22)25-13-17(21)19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12,20H,2-4,7,10-11,13H2,1H3,(H,19,21)
InChIKeyLHQGYYPSOWGXJJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.22
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 16543096) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID16543096
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C18H24N2O5S/c1-26(23,24)20-16-9-5-8-15(12-16)18(22)25-13-17(21)19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12,20H,2-4,7,10-11,13H2,1H3,(H,19,21)
InChIKeyLHQGYYPSOWGXJJ-UHFFFAOYSA-N
XLogP2.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727239
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505941
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2463276
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16562317
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(3-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 4031208
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 56786800
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418280
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650631

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 16543096) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is LHQGYYPSOWGXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-26(23,24)20-16-9-5-8-15(12-16)18(22)25-13-17(21)19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12,20H,2-4,7,10-11,13H2,1H3,(H,19,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 380.47 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).