[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

C21H28N2O5S — CID 7828396

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H28N2O5S/c1-3-14-23-29(26,27)19-11-9-18(10-12-19)21(25)28-16(2)20(24)22-15-13-17-7-5-4-6-8-17/h3,7,9-12,16,23H,1,4-6,8,13-15H2,2H3,(H,22,24)/t16-/m0/s1
InChIKeyHKQUHKKCHGBLIK-INIZCTEOSA-N
MW420.53 g/mol
LogP2.70
Rot. Bonds10

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7828396) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID7828396
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H28N2O5S/c1-3-14-23-29(26,27)19-11-9-18(10-12-19)21(25)28-16(2)20(24)22-15-13-17-7-5-4-6-8-17/h3,7,9-12,16,23H,1,4-6,8,13-15H2,2H3,(H,22,24)/t16-/m0/s1
InChIKeyHKQUHKKCHGBLIK-INIZCTEOSA-N
XLogP2.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.70
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

[(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-methylsulfonylbenzoate
CID 7744733
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(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
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42898128
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4281830
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955010
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (CID 7828396) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is HKQUHKKCHGBLIK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-3-14-23-29(26,27)19-11-9-18(10-12-19)21(25)28-16(2)20(24)22-15-13-17-7-5-4-6-8-17/h3,7,9-12,16,23H,1,4-6,8,13-15H2,2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 420.53 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7828396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).