N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H23N5O3S2 — CID 39300765

About N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 39300765) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 39300765
• Molecular Formula: C21H23N5O3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCS(=O)(=O)N2CCc3ccccc32)cc1
• InChI: InChI=1S/C21H23N5O3S2/c1-15-6-8-17(9-7-15)20-23-24-21(30)25(20)14-19(27)22-11-13-31(28,29)26-12-10-16-4-2-3-5-18(16)26/h2-9H,10-14H2,1H3,(H,22,27)(H,24,30)
• InChIKey: XRSWXBOCYLTMRZ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 39300765) is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCS(=O)(=O)N2CCc3ccccc32)cc1.

What is the InChIKey of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is XRSWXBOCYLTMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-15-6-8-17(9-7-15)20-23-24-21(30)25(20)14-19(27)22-11-13-31(28,29)26-12-10-16-4-2-3-5-18(16)26/h2-9H,10-14H2,1H3,(H,22,27)(H,24,30).

What are the key properties of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 39300765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).