[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C22H22Cl2N2O6S — CID 23772708

IUPAC[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C22H22Cl2N2O6S/c1-13(27)32-16-8-6-15(7-9-16)25-20(28)12-18(21(25)29)26(22(2,3)4)33(30,31)19-11-14(23)5-10-17(19)24/h5-11,18H,12H2,1-4H3
InChIKeyCPHZWTOARZEQTI-UHFFFAOYSA-N
MW513.40 g/mol
LogP4.04
Rot. Bonds5

About [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23772708) has the molecular formula C22H22Cl2N2O6S and a molecular weight of 513.40 g/mol. Its IUPAC name is [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23772708
Molecular FormulaC22H22Cl2N2O6S
Molecular Weight513.40 g/mol
Exact Mass512.06
IUPAC Name[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C22H22Cl2N2O6S/c1-13(27)32-16-8-6-15(7-9-16)25-20(28)12-18(21(25)29)26(22(2,3)4)33(30,31)19-11-14(23)5-10-17(19)24/h5-11,18H,12H2,1-4H3
InChIKeyCPHZWTOARZEQTI-UHFFFAOYSA-N
XLogP4.04
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743520
[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23942798
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886797
methyl 4-[3-[cyclopentyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886758
[4-[3-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886802
[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23745281
[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830943
methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23858978
[4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830853
[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23801844
4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043192
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide
CID 23914885

Frequently Asked Questions

What is the IUPAC name of [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23772708) is [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1.
What is the InChIKey of [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is CPHZWTOARZEQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O6S/c1-13(27)32-16-8-6-15(7-9-16)25-20(28)12-18(21(25)29)26(22(2,3)4)33(30,31)19-11-14(23)5-10-17(19)24/h5-11,18H,12H2,1-4H3.
What are the key properties of [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 513.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23772708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).