(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20N2O6S — CID 26213308

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C20H20N2O6S/c1-29(25,26)16-5-2-14(3-6-16)21-20(24)13-10-19(23)22(12-13)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,13H,8-10,12H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyDOGQVLQEBFJTEB-CYBMUJFWSA-N
MW416.46 g/mol
LogP1.85
Rot. Bonds4

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 26213308) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID26213308
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C20H20N2O6S/c1-29(25,26)16-5-2-14(3-6-16)21-20(24)13-10-19(23)22(12-13)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,13H,8-10,12H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyDOGQVLQEBFJTEB-CYBMUJFWSA-N
XLogP1.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 41236330
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 26919598
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
N-(4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077892
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 8747510
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 16545932
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 26213308) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DOGQVLQEBFJTEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-29(25,26)16-5-2-14(3-6-16)21-20(24)13-10-19(23)22(12-13)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,13H,8-10,12H2,1H3,(H,21,24)/t13-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 26213308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).