1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide

C19H22N2O5S2 — CID 42907955

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 42907955) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 42907955
• Molecular Formula: C19H22N2O5S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.10
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCCc1cccs1)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N2O5S2/c22-19(20-8-7-14-3-2-12-27-14)16-4-1-9-21(16)28(23,24)15-5-6-17-18(13-15)26-11-10-25-17/h2-3,5-6,12-13,16H,1,4,7-11H2,(H,20,22)
• InChIKey: FQTBRTWPUIMSEJ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide (CID 42907955) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide is O=C(NCCc1cccs1)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide?

The InChIKey is FQTBRTWPUIMSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c22-19(20-8-7-14-3-2-12-27-14)16-4-1-9-21(16)28(23,24)15-5-6-17-18(13-15)26-11-10-25-17/h2-3,5-6,12-13,16H,1,4,7-11H2,(H,20,22).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42907955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).