3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H23ClN2O4S2 — CID 100752886

About 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100752886) has the molecular formula C24H23ClN2O4S2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100752886
• Molecular Formula: C24H23ClN2O4S2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.08
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1cccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H23ClN2O4S2/c1-31-20-6-2-4-17(14-20)5-3-13-26-33(29,30)21-11-12-22-23(15-21)32-24(28)27(22)16-18-7-9-19(25)10-8-18/h2,4,6-12,14-15,26H,3,5,13,16H2,1H3
• InChIKey: IQPVWDWSBAASNQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	4.68
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-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100752886) is 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1cccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is IQPVWDWSBAASNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S2/c1-31-20-6-2-4-17(14-20)5-3-13-26-33(29,30)21-11-12-22-23(15-21)32-24(28)27(22)16-18-7-9-19(25)10-8-18/h2,4,6-12,14-15,26H,3,5,13,16H2,1H3.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 503.05 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100752886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).