(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

C21H22N2O7S — CID 42031133

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O7S/c24-21(22-12-14-3-5-18-19(10-14)30-13-29-18)16-2-1-7-23(16)31(25,26)15-4-6-17-20(11-15)28-9-8-27-17/h3-6,10-11,16H,1-2,7-9,12-13H2,(H,22,24)/t16-/m0/s1
InChIKeyVOPFNTQDZNURQT-INIZCTEOSA-N
MW446.48 g/mol
LogP1.66
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 42031133) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
PubChem CID42031133
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O7S/c24-21(22-12-14-3-5-18-19(10-14)30-13-29-18)16-2-1-7-23(16)31(25,26)15-4-6-17-20(11-15)28-9-8-27-17/h3-6,10-11,16H,1-2,7-9,12-13H2,(H,22,24)/t16-/m0/s1
InChIKeyVOPFNTQDZNURQT-INIZCTEOSA-N
XLogP1.66
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide 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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 24619892
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807672
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
CID 43053567

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (CID 42031133) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is VOPFNTQDZNURQT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O7S/c24-21(22-12-14-3-5-18-19(10-14)30-13-29-18)16-2-1-7-23(16)31(25,26)15-4-6-17-20(11-15)28-9-8-27-17/h3-6,10-11,16H,1-2,7-9,12-13H2,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42031133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).