[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

C23H26N2O5S — CID 2427626

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C23H26N2O5S/c26-22(24-16-15-18-7-3-1-4-8-18)17-30-23(27)19-11-13-21(14-12-19)31(28,29)25-20-9-5-2-6-10-20/h2,5-7,9-14,25H,1,3-4,8,15-17H2,(H,24,26)
InChIKeyWTJJJVBCORXPSM-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.65
Rot. Bonds9

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (PubChem CID 2427626) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
PubChem CID2427626
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C23H26N2O5S/c26-22(24-16-15-18-7-3-1-4-8-18)17-30-23(27)19-11-13-21(14-12-19)31(28,29)25-20-9-5-2-6-10-20/h2,5-7,9-14,25H,1,3-4,8,15-17H2,(H,24,26)
InChIKeyWTJJJVBCORXPSM-UHFFFAOYSA-N
XLogP3.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.65
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-[(S)-2-Phenyl-2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-acetic acid benzyl ester
CID 10437250
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-Oxo-2-(pentan-2-ylamino)ethyl] 3-(methanesulfonamido)benzoate
CID 3952899
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
(2-oxo-1H-quinolin-4-yl) 4-(dimethylsulfamoyl)benzoate
CID 2093655
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-Oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2114994
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (CID 2427626) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The InChIKey is WTJJJVBCORXPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-22(24-16-15-18-7-3-1-4-8-18)17-30-23(27)19-11-13-21(14-12-19)31(28,29)25-20-9-5-2-6-10-20/h2,5-7,9-14,25H,1,3-4,8,15-17H2,(H,24,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate has a molecular weight of 442.54 g/mol, XLogP of 3.65, 9 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] 4-(phenylsulfamoyl)benzoate is sourced from PubChem (CID 2427626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).