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

C20H23N3O5S — CID 30261453

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

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 30261453) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 30261453
• Molecular Formula: C20H23N3O5S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.14
• IUPAC Name: (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCCc1ccccn1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O5S/c24-20(22-10-8-15-4-1-2-9-21-15)17-5-3-11-23(17)29(25,26)16-6-7-18-19(14-16)28-13-12-27-18/h1-2,4,6-7,9,14,17H,3,5,8,10-13H2,(H,22,24)/t17-/m1/s1
• InChIKey: VHYOKBXZAALAOO-QGZVFWFLSA-N
• XLogP: 1.36
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (CID 30261453) is (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is O=C(NCCc1ccccn1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is VHYOKBXZAALAOO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-20(22-10-8-15-4-1-2-9-21-15)17-5-3-11-23(17)29(25,26)16-6-7-18-19(14-16)28-13-12-27-18/h1-2,4,6-7,9,14,17H,3,5,8,10-13H2,(H,22,24)/t17-/m1/s1.

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

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 30261453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).