[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C23H26N2O9S — CID 23970745

IUPAC[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCOc1ccc(S(=O)(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C23H26N2O9S/c1-15(26)34-18-7-5-16(6-8-18)25-21(27)13-20(23(25)28)24(14-22(32-3)33-4)35(29,30)19-11-9-17(31-2)10-12-19/h5-12,20,22H,13-14H2,1-4H3
InChIKeyXPRWETWSGADECT-UHFFFAOYSA-N
MW506.53 g/mol
LogP1.56
Rot. Bonds10

About [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23970745) has the molecular formula C23H26N2O9S and a molecular weight of 506.53 g/mol. Its IUPAC name is [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23970745
Molecular FormulaC23H26N2O9S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Name[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCOc1ccc(S(=O)(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C23H26N2O9S/c1-15(26)34-18-7-5-16(6-8-18)25-21(27)13-20(23(25)28)24(14-22(32-3)33-4)35(29,30)19-11-9-17(31-2)10-12-19/h5-12,20,22H,13-14H2,1-4H3
InChIKeyXPRWETWSGADECT-UHFFFAOYSA-N
XLogP1.56
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2,2-dimethoxyethyl-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 23942934
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 25046261
[4-[3-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886802
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 25038310
[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23801844
N-benzyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772824
N-[4-[3-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23914922
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 23830738
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23830636
N-[(2-chlorophenyl)methyl]-4-methoxy-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772798
[4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886806

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23970745) is [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is COc1ccc(S(=O)(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1.
What is the InChIKey of [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is XPRWETWSGADECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O9S/c1-15(26)34-18-7-5-16(6-8-18)25-21(27)13-20(23(25)28)24(14-22(32-3)33-4)35(29,30)19-11-9-17(31-2)10-12-19/h5-12,20,22H,13-14H2,1-4H3.
What are the key properties of [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 506.53 g/mol, XLogP of 1.56, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23970745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).