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

C21H25N3O3S2 — CID 100726632

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

3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100726632) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100726632
• Molecular Formula: C21H25N3O3S2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.13
• IUPAC Name: 3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCn1c(=O)sc2cc(S(=O)(=O)NCCCN3c4ccccc4C[C@@H]3C)ccc21
• InChI: InChI=1S/C21H25N3O3S2/c1-3-23-19-10-9-17(14-20(19)28-21(23)25)29(26,27)22-11-6-12-24-15(2)13-16-7-4-5-8-18(16)24/h4-5,7-10,14-15,22H,3,6,11-13H2,1-2H3/t15-/m0/s1
• InChIKey: UKKOJMHVTUULFD-HNNXBMFYSA-N
• XLogP: 3.20
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	3.20
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-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100726632) is 3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)NCCCN3c4ccccc4C[C@@H]3C)ccc21.

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

The InChIKey is UKKOJMHVTUULFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-23-19-10-9-17(14-20(19)28-21(23)25)29(26,27)22-11-6-12-24-15(2)13-16-7-4-5-8-18(16)24/h4-5,7-10,14-15,22H,3,6,11-13H2,1-2H3/t15-/m0/s1.

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

3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 431.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100726632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).