N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

C22H21N3O7S — CID 25043206

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C22H21N3O7S/c23-33(29,30)16-6-4-15(5-7-16)25-20(26)10-17(22(25)28)24(21(27)14-2-3-14)11-13-1-8-18-19(9-13)32-12-31-18/h1,4-9,14,17H,2-3,10-12H2,(H2,23,29,30)
InChIKeySSFMGECMYRCNAW-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.13
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 25043206) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID25043206
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C22H21N3O7S/c23-33(29,30)16-6-4-15(5-7-16)25-20(26)10-17(22(25)28)24(21(27)14-2-3-14)11-13-1-8-18-19(9-13)32-12-31-18/h1,4-9,14,17H,2-3,10-12H2,(H2,23,29,30)
InChIKeySSFMGECMYRCNAW-UHFFFAOYSA-N
XLogP1.13
TPSA136.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 25044971
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 25043609
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 25043936
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 1366439
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 23998962
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23915145
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 25036334
N-cyclohexyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 25037934
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23998802
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)benzamide
CID 4671263

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 25043206) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide is NS(=O)(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)C3CC3)C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is SSFMGECMYRCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c23-33(29,30)16-6-4-15(5-7-16)25-20(26)10-17(22(25)28)24(21(27)14-2-3-14)11-13-1-8-18-19(9-13)32-12-31-18/h1,4-9,14,17H,2-3,10-12H2,(H2,23,29,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 471.49 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 25043206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).