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

C25H25ClN2O5S2 — CID 133190014

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

3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133190014) has the molecular formula C25H25ClN2O5S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 133190014
• Molecular Formula: C25H25ClN2O5S2
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.09
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H25ClN2O5S2/c1-4-20(17-7-12-22(32-2)23(13-17)33-3)27-35(30,31)19-10-11-21-24(14-19)34-25(29)28(21)15-16-5-8-18(26)9-6-16/h5-14,20,27H,4,15H2,1-3H3
• InChIKey: IIFLQGATVIKQSH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133190014) is 3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccc(OC)c(OC)c1.

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

The InChIKey is IIFLQGATVIKQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S2/c1-4-20(17-7-12-22(32-2)23(13-17)33-3)27-35(30,31)19-10-11-21-24(14-19)34-25(29)28(21)15-16-5-8-18(26)9-6-16/h5-14,20,27H,4,15H2,1-3H3.

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

3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 533.07 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133190014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).