[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C21H18Cl2N2O6S — CID 23942798

IUPAC[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESC=CCN(C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H18Cl2N2O6S/c1-3-10-24(32(29,30)19-11-14(22)4-9-17(19)23)18-12-20(27)25(21(18)28)15-5-7-16(8-6-15)31-13(2)26/h3-9,11,18H,1,10,12H2,2H3
InChIKeyQRWAWEDHPDIOSN-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.43
Rot. Bonds7

About [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23942798) has the molecular formula C21H18Cl2N2O6S and a molecular weight of 497.36 g/mol. Its IUPAC name is [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23942798
Molecular FormulaC21H18Cl2N2O6S
Molecular Weight497.36 g/mol
Exact Mass496.03
IUPAC Name[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESC=CCN(C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H18Cl2N2O6S/c1-3-10-24(32(29,30)19-11-14(22)4-9-17(19)23)18-12-20(27)25(21(18)28)15-5-7-16(8-6-15)31-13(2)26/h3-9,11,18H,1,10,12H2,2H3
InChIKeyQRWAWEDHPDIOSN-UHFFFAOYSA-N
XLogP3.43
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23772708
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886797
[4-[3-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886802
methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743520
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 23830738
[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23801844
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide
CID 23914885
2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23970834
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide
CID 23886878
methyl 4-[3-[cyclopentyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886758
[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23970745
2,5-dichloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 25037926

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23942798) is [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is C=CCN(C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is QRWAWEDHPDIOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O6S/c1-3-10-24(32(29,30)19-11-14(22)4-9-17(19)23)18-12-20(27)25(21(18)28)15-5-7-16(8-6-15)31-13(2)26/h3-9,11,18H,1,10,12H2,2H3.
What are the key properties of [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 497.36 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23942798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).