[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

C20H20N4O3S2 — CID 6622457

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 6622457) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

• Compound Name: [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
• PubChem CID: 6622457
• Molecular Formula: C20H20N4O3S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.10
• IUPAC Name: [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
• SMILES: CC1Cc2ccccc2N1C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12
• InChI: InChI=1S/C20H20N4O3S2/c1-13-12-14-6-2-3-8-16(14)24(13)20(25)17-9-5-11-23(17)29(26,27)18-10-4-7-15-19(18)22-28-21-15/h2-4,6-8,10,13,17H,5,9,11-12H2,1H3
• InChIKey: XIXYMMHAJJTPLN-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?

The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (CID 6622457) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.

What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?

The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is CC1Cc2ccccc2N1C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12.

What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?

The InChIKey is XIXYMMHAJJTPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-13-12-14-6-2-3-8-16(14)24(13)20(25)17-9-5-11-23(17)29(26,27)18-10-4-7-15-19(18)22-28-21-15/h2-4,6-8,10,13,17H,5,9,11-12H2,1H3.

What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 428.54 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 6622457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).