3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H23ClN2O5S2 — CID 100756889

About 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100756889) has the molecular formula C24H23ClN2O5S2 and a molecular weight of 519.04 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100756889
• Molecular Formula: C24H23ClN2O5S2
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.07
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O5S2/c1-16(15-32-22-10-6-5-9-21(22)31-2)26-34(29,30)18-11-12-20-23(13-18)33-24(28)27(20)14-17-7-3-4-8-19(17)25/h3-13,16,26H,14-15H2,1-2H3/t16-/m0/s1
• InChIKey: PAGBIYGBXKFJTF-INIZCTEOSA-N
• XLogP: 4.52
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100756889) is 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl.

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

The InChIKey is PAGBIYGBXKFJTF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23ClN2O5S2/c1-16(15-32-22-10-6-5-9-21(22)31-2)26-34(29,30)18-11-12-20-23(13-18)33-24(28)27(20)14-17-7-3-4-8-19(17)25/h3-13,16,26H,14-15H2,1-2H3/t16-/m0/s1.

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

3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 519.04 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100756889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).