(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide

C26H25N5O3S2 — CID 100766764

About (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide

(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 100766764) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
• PubChem CID: 100766764
• Molecular Formula: C26H25N5O3S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.14
• IUPAC Name: (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
• SMILES: C[C@@H]1Cc2cc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)ccc2N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H25N5O3S2/c1-18-16-21-17-20(12-13-23(21)31(18)36(33,34)22-10-6-3-7-11-22)25(32)27-14-15-35-26-28-24(29-30-26)19-8-4-2-5-9-19/h2-13,17-18H,14-16H2,1H3,(H,27,32)(H,28,29,30)/t18-/m1/s1
• InChIKey: SYILMLKAAIYFFJ-GOSISDBHSA-N
• XLogP: 4.13
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?

The IUPAC name of (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide (CID 100766764) is (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide.

What is the SMILES notation for (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?

The canonical SMILES for (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide is C[C@@H]1Cc2cc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)ccc2N1S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?

The InChIKey is SYILMLKAAIYFFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25N5O3S2/c1-18-16-21-17-20(12-13-23(21)31(18)36(33,34)22-10-6-3-7-11-22)25(32)27-14-15-35-26-28-24(29-30-26)19-8-4-2-5-9-19/h2-13,17-18H,14-16H2,1H3,(H,27,32)(H,28,29,30)/t18-/m1/s1.

What are the key properties of (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?

(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 100766764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).