ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H29FN2O6S — CID 23942774

IUPACethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H29FN2O6S/c1-2-36-27(33)20-8-12-22(13-9-20)30-25(31)18-24(26(30)32)29(17-16-19-6-4-3-5-7-19)37(34,35)23-14-10-21(28)11-15-23/h6,8-15,24H,2-5,7,16-18H2,1H3
InChIKeyLGZRWBUXWHCKEV-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.22
Rot. Bonds9

About ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23942774) has the molecular formula C27H29FN2O6S and a molecular weight of 528.60 g/mol. Its IUPAC name is ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23942774
Molecular FormulaC27H29FN2O6S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Nameethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H29FN2O6S/c1-2-36-27(33)20-8-12-22(13-9-20)30-25(31)18-24(26(30)32)29(17-16-19-6-4-3-5-7-19)37(34,35)23-14-10-21(28)11-15-23/h6,8-15,24H,2-5,7,16-18H2,1H3
InChIKeyLGZRWBUXWHCKEV-UHFFFAOYSA-N
XLogP4.22
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043592
4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25045722
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23801804
ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801832
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152
4-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 23998649
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970720
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743528
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23942774) is ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LGZRWBUXWHCKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O6S/c1-2-36-27(33)20-8-12-22(13-9-20)30-25(31)18-24(26(30)32)29(17-16-19-6-4-3-5-7-19)37(34,35)23-14-10-21(28)11-15-23/h6,8-15,24H,2-5,7,16-18H2,1H3.
What are the key properties of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 528.60 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23942774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).