ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C31H33ClN2O6S — CID 23914848

IUPACethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1
InChIInChI=1S/C31H33ClN2O6S/c1-6-40-31(37)24-10-12-26(13-11-24)34-28(35)18-27(30(34)36)33(15-14-23-8-7-9-25(32)17-23)41(38,39)29-21(4)19(2)16-20(3)22(29)5/h7-13,16-17,27H,6,14-15,18H2,1-5H3
InChIKeyCXPAUUBLAAABRA-UHFFFAOYSA-N
MW597.13 g/mol
LogP5.32
Rot. Bonds9

About ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23914848) has the molecular formula C31H33ClN2O6S and a molecular weight of 597.13 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23914848
Molecular FormulaC31H33ClN2O6S
Molecular Weight597.13 g/mol
Exact Mass596.17
IUPAC Nameethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1
InChIInChI=1S/C31H33ClN2O6S/c1-6-40-31(37)24-10-12-26(13-11-24)34-28(35)18-27(30(34)36)33(15-14-23-8-7-9-25(32)17-23)41(38,39)29-21(4)19(2)16-20(3)22(29)5/h7-13,16-17,27H,6,14-15,18H2,1-5H3
InChIKeyCXPAUUBLAAABRA-UHFFFAOYSA-N
XLogP5.32
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.13
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801832
methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate
CID 25046236
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774325
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886797
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 23942833
N-[2-(3-chlorophenyl)ethyl]-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-4-methylbenzamide
CID 25046468
ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944573
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]-4-methylbenzamide
CID 23803625
N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830691
N-[2-(3-chlorophenyl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)naphthalene-2-sulfonamide
CID 23858933
N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 23830752
N-[2-(3-chlorophenyl)ethyl]-2-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23803579

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23914848) is ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CXPAUUBLAAABRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O6S/c1-6-40-31(37)24-10-12-26(13-11-24)34-28(35)18-27(30(34)36)33(15-14-23-8-7-9-25(32)17-23)41(38,39)29-21(4)19(2)16-20(3)22(29)5/h7-13,16-17,27H,6,14-15,18H2,1-5H3.
What are the key properties of ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 597.13 g/mol, XLogP of 5.32, 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-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23914848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).