[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C25H31N3O7S — CID 4590722

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H31N3O7S/c1-3-28(4-2)36(31,32)19-8-9-21(27-11-5-6-12-27)20(14-19)25(30)33-16-24(29)26-15-18-7-10-22-23(13-18)35-17-34-22/h7-10,13-14H,3-6,11-12,15-17H2,1-2H3,(H,26,29)
InChIKeyKSCMFPHLHVNHLQ-UHFFFAOYSA-N
MW517.60 g/mol
LogP2.52
Rot. Bonds10

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 4590722) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID4590722
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H31N3O7S/c1-3-28(4-2)36(31,32)19-8-9-21(27-11-5-6-12-27)20(14-19)25(30)33-16-24(29)26-15-18-7-10-22-23(13-18)35-17-34-22/h7-10,13-14H,3-6,11-12,15-17H2,1-2H3,(H,26,29)
InChIKeyKSCMFPHLHVNHLQ-UHFFFAOYSA-N
XLogP2.52
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(diethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 46613014
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16556634
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4842229
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27658888
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970985
[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970270
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028
(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 27352639
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027310
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42984800
[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543701
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543719

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 4590722) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is KSCMFPHLHVNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-3-28(4-2)36(31,32)19-8-9-21(27-11-5-6-12-27)20(14-19)25(30)33-16-24(29)26-15-18-7-10-22-23(13-18)35-17-34-22/h7-10,13-14H,3-6,11-12,15-17H2,1-2H3,(H,26,29).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 517.60 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 4590722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).