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

C25H30N2O6S — CID 2535541

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-27(22-10-6-7-11-23(22)32-2)34(30,31)21-14-12-20(13-15-21)25(29)33-18-24(28)26-17-16-19-8-4-3-5-9-19/h6-8,10-15H,3-5,9,16-18H2,1-2H3,(H,26,28)
InChIKeyDLIKWWAAEZFJPX-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.68
Rot. Bonds10

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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2535541) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2535541
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-27(22-10-6-7-11-23(22)32-2)34(30,31)21-14-12-20(13-15-21)25(29)33-18-24(28)26-17-16-19-8-4-3-5-9-19/h6-8,10-15H,3-5,9,16-18H2,1-2H3,(H,26,28)
InChIKeyDLIKWWAAEZFJPX-UHFFFAOYSA-N
XLogP3.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(((2-Methoxyphenyl)methylamino)sulfonyl)benzoic acid
CID 2360199
N-(2-methoxyphenyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2083341
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
Sulfonamide-01
CID 11532283
N-(2-methoxy-5-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)benzamide
CID 2987883
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-methoxyphenyl)propanamide
CID 1317129
N-(2-ethoxyphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 2463208
Ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetyl]amino]benzoate
CID 2513657
4-[(2-methoxyphenyl)sulfamoyl]-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 2519306
(1-Anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4853782
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 42601204

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2535541) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)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-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is DLIKWWAAEZFJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-27(22-10-6-7-11-23(22)32-2)34(30,31)21-14-12-20(13-15-21)25(29)33-18-24(28)26-17-16-19-8-4-3-5-9-19/h6-8,10-15H,3-5,9,16-18H2,1-2H3,(H,26,28).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 486.59 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2535541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).