3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C25H24ClN3O3S2 — CID 100756229

About 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100756229) has the molecular formula C25H24ClN3O3S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100756229
• Molecular Formula: C25H24ClN3O3S2
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.09
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)NCCCN3CCc4ccccc43)ccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O3S2/c26-21-8-3-1-7-19(21)17-29-23-11-10-20(16-24(23)33-25(29)30)34(31,32)27-13-5-14-28-15-12-18-6-2-4-9-22(18)28/h1-4,6-11,16,27H,5,12-15,17H2
• InChIKey: DRDBCZXBEPOMAI-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
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 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100756229) is 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCCCN3CCc4ccccc43)ccc2n1Cc1ccccc1Cl.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is DRDBCZXBEPOMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S2/c26-21-8-3-1-7-19(21)17-29-23-11-10-20(16-24(23)33-25(29)30)34(31,32)27-13-5-14-28-15-12-18-6-2-4-9-22(18)28/h1-4,6-11,16,27H,5,12-15,17H2.

What are the key properties of 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 514.07 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100756229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).