[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

C25H30N2O5S — CID 2587700

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C25H30N2O5S/c1-2-27(22-11-7-4-8-12-22)33(30,31)23-15-13-21(14-16-23)25(29)32-19-24(28)26-18-17-20-9-5-3-6-10-20/h4,7-9,11-16H,2-3,5-6,10,17-19H2,1H3,(H,26,28)
InChIKeyKZRBHABZIDFOPV-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.07
Rot. Bonds10

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2587700) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2587700
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C25H30N2O5S/c1-2-27(22-11-7-4-8-12-22)33(30,31)23-15-13-21(14-16-23)25(29)32-19-24(28)26-18-17-20-9-5-3-6-10-20/h4,7-9,11-16H,2-3,5-6,10,17-19H2,1H3,(H,26,28)
InChIKeyKZRBHABZIDFOPV-UHFFFAOYSA-N
XLogP4.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4281830
[2-(benzylamino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588136
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2584776
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 6600800
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588139
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648906
(2-oxo-2-piperidin-1-ylethyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588211
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2176255
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2715153
[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2497071

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 2587700) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is KZRBHABZIDFOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-2-27(22-11-7-4-8-12-22)33(30,31)23-15-13-21(14-16-23)25(29)32-19-24(28)26-18-17-20-9-5-3-6-10-20/h4,7-9,11-16H,2-3,5-6,10,17-19H2,1H3,(H,26,28).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 470.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 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] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2587700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).