(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C22H23N3O5S2 — CID 30261597

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 30261597) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 30261597
• Molecular Formula: C22H23N3O5S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.11
• IUPAC Name: (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: CCc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1
• InChI: InChI=1S/C22H23N3O5S2/c1-2-14-5-7-16-20(12-14)31-22(23-16)24-21(26)17-4-3-9-25(17)32(27,28)15-6-8-18-19(13-15)30-11-10-29-18/h5-8,12-13,17H,2-4,9-11H2,1H3,(H,23,24,26)/t17-/m0/s1
• InChIKey: BEZDITPUKPKHQG-KRWDZBQOSA-N
• XLogP: 3.42
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 30261597) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is CCc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1.

What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is BEZDITPUKPKHQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-2-14-5-7-16-20(12-14)31-22(23-16)24-21(26)17-4-3-9-25(17)32(27,28)15-6-8-18-19(13-15)30-11-10-29-18/h5-8,12-13,17H,2-4,9-11H2,1H3,(H,23,24,26)/t17-/m0/s1.

What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 30261597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).