methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H21BrN2O8S — CID 23914837

IUPACmethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C26H21BrN2O8S/c1-35-26(32)17-3-7-19(8-4-17)29-24(30)13-21(25(29)31)28(38(33,34)20-9-5-18(27)6-10-20)14-16-2-11-22-23(12-16)37-15-36-22/h2-12,21H,13-15H2,1H3
InChIKeySEZKRALHMXHISS-UHFFFAOYSA-N
MW601.43 g/mol
LogP3.49
Rot. Bonds7

About methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23914837) has the molecular formula C26H21BrN2O8S and a molecular weight of 601.43 g/mol. Its IUPAC name is methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23914837
Molecular FormulaC26H21BrN2O8S
Molecular Weight601.43 g/mol
Exact Mass600.02
IUPAC Namemethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C26H21BrN2O8S/c1-35-26(32)17-3-7-19(8-4-17)29-24(30)13-21(25(29)31)28(38(33,34)20-9-5-18(27)6-10-20)14-16-2-11-22-23(12-16)37-15-36-22/h2-12,21H,13-15H2,1H3
InChIKeySEZKRALHMXHISS-UHFFFAOYSA-N
XLogP3.49
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886767
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970725
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970801
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23942840
methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998527
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23914869
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23743670
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23972622
4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 23830634
4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886708

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23914837) is methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is SEZKRALHMXHISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O8S/c1-35-26(32)17-3-7-19(8-4-17)29-24(30)13-21(25(29)31)28(38(33,34)20-9-5-18(27)6-10-20)14-16-2-11-22-23(12-16)37-15-36-22/h2-12,21H,13-15H2,1H3.
What are the key properties of methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 601.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23914837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).