1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide

C21H21FN4O3S — CID 27690770

About 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide

1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 27690770) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
• PubChem CID: 27690770
• Molecular Formula: C21H21FN4O3S
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.13
• IUPAC Name: 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
• SMILES: CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)ccc21
• InChI: InChI=1S/C21H21FN4O3S/c1-14(27)26-10-8-15-13-18(6-7-19(15)26)30(28,29)24-20(21-23-9-11-25(21)2)16-4-3-5-17(22)12-16/h3-7,9,11-13,20,24H,8,10H2,1-2H3/t20-/m0/s1
• InChIKey: GWSDATIGIZBCJB-FQEVSTJZSA-N
• XLogP: 2.54
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?

The IUPAC name of 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide (CID 27690770) is 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?

The canonical SMILES for 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide is CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)ccc21.

What is the InChIKey of 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?

The InChIKey is GWSDATIGIZBCJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-14(27)26-10-8-15-13-18(6-7-19(15)26)30(28,29)24-20(21-23-9-11-25(21)2)16-4-3-5-17(22)12-16/h3-7,9,11-13,20,24H,8,10H2,1-2H3/t20-/m0/s1.

What are the key properties of 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?

1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 428.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 27690770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).