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

C26H32N2O5S — CID 4281830

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C26H32N2O5S/c1-3-28(23-12-8-5-9-13-23)34(31,32)24-16-14-22(15-17-24)26(30)33-20(2)25(29)27-19-18-21-10-6-4-7-11-21/h5,8-10,12-17,20H,3-4,6-7,11,18-19H2,1-2H3,(H,27,29)
InChIKeyVTRFWBUZPNZBKX-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.45
Rot. Bonds10

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

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 4281830) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID4281830
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C26H32N2O5S/c1-3-28(23-12-8-5-9-13-23)34(31,32)24-16-14-22(15-17-24)26(30)33-20(2)25(29)27-19-18-21-10-6-4-7-11-21/h5,8-10,12-17,20H,3-4,6-7,11,18-19H2,1-2H3,(H,27,29)
InChIKeyVTRFWBUZPNZBKX-UHFFFAOYSA-N
XLogP4.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.45
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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587700
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828113
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828396
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42898128
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413786
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587922

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 4281830) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is VTRFWBUZPNZBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-3-28(23-12-8-5-9-13-23)34(31,32)24-16-14-22(15-17-24)26(30)33-20(2)25(29)27-19-18-21-10-6-4-7-11-21/h5,8-10,12-17,20H,3-4,6-7,11,18-19H2,1-2H3,(H,27,29).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 484.62 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4281830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).