2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide

C34H33N3O6S2 — CID 57144717

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide

2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide (PubChem CID 57144717) has the molecular formula C34H33N3O6S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide
• PubChem CID: 57144717
• Molecular Formula: C34H33N3O6S2
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.18
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide
• SMILES: COc1ccc(CC(CC(=O)c2ccc(OC)cc2)(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3nsnc3c2)cc1
• InChI: InChI=1S/C34H33N3O6S2/c1-22(2)24-9-16-29(17-10-24)45(40,41)37-33(39)34(20-23-5-12-27(42-3)13-6-23,26-11-18-30-31(19-26)36-44-35-30)21-32(38)25-7-14-28(43-4)15-8-25/h5-19,22H,20-21H2,1-4H3,(H,37,39)
• InChIKey: COVLVBOMMQJSHE-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 124.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide (CID 57144717) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide is COc1ccc(CC(CC(=O)c2ccc(OC)cc2)(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3nsnc3c2)cc1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide?

The InChIKey is COVLVBOMMQJSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6S2/c1-22(2)24-9-16-29(17-10-24)45(40,41)37-33(39)34(20-23-5-12-27(42-3)13-6-23,26-11-18-30-31(19-26)36-44-35-30)21-32(38)25-7-14-28(43-4)15-8-25/h5-19,22H,20-21H2,1-4H3,(H,37,39).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide?

2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide has a molecular weight of 643.79 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-N-(4-propan-2-ylphenyl)sulfonylbutanamide is sourced from PubChem (CID 57144717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).