2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide

C21H24N2O5S — CID 46614612

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CN2CCCC2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H24N2O5S/c1-29(25,26)17-5-2-4-16(13-17)22-21(24)14-23-9-3-6-18(23)15-7-8-19-20(12-15)28-11-10-27-19/h2,4-5,7-8,12-13,18H,3,6,9-11,14H2,1H3,(H,22,24)
InChIKeyKQNCMLTUXOCBMG-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.64
Rot. Bonds5

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 46614612) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
PubChem CID46614612
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CN2CCCC2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H24N2O5S/c1-29(25,26)17-5-2-4-16(13-17)22-21(24)14-23-9-3-6-18(23)15-7-8-19-20(12-15)28-11-10-27-19/h2,4-5,7-8,12-13,18H,3,6,9-11,14H2,1H3,(H,22,24)
InChIKeyKQNCMLTUXOCBMG-UHFFFAOYSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 41080753
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 51172231
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17495586
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9452143
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide (CID 46614612) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1cccc(NC(=O)CN2CCCC2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is KQNCMLTUXOCBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-29(25,26)17-5-2-4-16(13-17)22-21(24)14-23-9-3-6-18(23)15-7-8-19-20(12-15)28-11-10-27-19/h2,4-5,7-8,12-13,18H,3,6,9-11,14H2,1H3,(H,22,24).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 416.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 46614612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).