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

C22H22Cl2N2O6S — CID 23743520

IUPACmethyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C22H22Cl2N2O6S/c1-22(2,3)26(33(30,31)18-11-14(23)7-10-16(18)24)17-12-19(27)25(20(17)28)15-8-5-13(6-9-15)21(29)32-4/h5-11,17H,12H2,1-4H3
InChIKeyBXIMOYSKAJQZSQ-UHFFFAOYSA-N
MW513.40 g/mol
LogP3.90
Rot. Bonds5

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

methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23743520) has the molecular formula C22H22Cl2N2O6S and a molecular weight of 513.40 g/mol. Its IUPAC name is methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23743520
Molecular FormulaC22H22Cl2N2O6S
Molecular Weight513.40 g/mol
Exact Mass512.06
IUPAC Namemethyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C22H22Cl2N2O6S/c1-22(2,3)26(33(30,31)18-11-14(23)7-10-16(18)24)17-12-19(27)25(20(17)28)15-8-5-13(6-9-15)21(29)32-4/h5-11,17H,12H2,1-4H3
InChIKeyBXIMOYSKAJQZSQ-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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

methyl 4-[3-[cyclopentyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886758
[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23772708
methyl 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743521
methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23858978
[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23942798
methyl 4-[3-[benzyl-[(4-chlorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167439
methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943003
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886797
N-tert-butyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23772810
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23970834
4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043192

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23743520) is methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is BXIMOYSKAJQZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O6S/c1-22(2,3)26(33(30,31)18-11-14(23)7-10-16(18)24)17-12-19(27)25(20(17)28)15-8-5-13(6-9-15)21(29)32-4/h5-11,17H,12H2,1-4H3.
What are the key properties of methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 513.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23743520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).