1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C20H21N3O6S — CID 55711472

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H21N3O6S/c1-30(26,27)22-16-5-3-2-4-13(16)10-21-20(25)14-8-19(24)23(11-14)15-6-7-17-18(9-15)29-12-28-17/h2-7,9,14,22H,8,10-12H2,1H3,(H,21,25)
InChIKeyUFWPUNLMTQMFMF-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.46
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55711472) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55711472
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H21N3O6S/c1-30(26,27)22-16-5-3-2-4-13(16)10-21-20(25)14-8-19(24)23(11-14)15-6-7-17-18(9-15)29-12-28-17/h2-7,9,14,22H,8,10-12H2,1H3,(H,21,25)
InChIKeyUFWPUNLMTQMFMF-UHFFFAOYSA-N
XLogP1.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43060347
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 134059665
1-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55632825
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4910805
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 31905210
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 55711472) is 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)Nc1ccccc1CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UFWPUNLMTQMFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-30(26,27)22-16-5-3-2-4-13(16)10-21-20(25)14-8-19(24)23(11-14)15-6-7-17-18(9-15)29-12-28-17/h2-7,9,14,22H,8,10-12H2,1H3,(H,21,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55711472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).