2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide

C25H23F2N3O3S2 — CID 57158901

About 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide (PubChem CID 57158901) has the molecular formula C25H23F2N3O3S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide
• PubChem CID: 57158901
• Molecular Formula: C25H23F2N3O3S2
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.11
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2c(F)cccc2F)c2ccc3nsnc3c2)cc1
• InChI: InChI=1S/C25H23F2N3O3S2/c1-25(2,3)16-8-10-17(11-9-16)35(32,33)30-24(31)18(14-19-20(26)5-4-6-21(19)27)15-7-12-22-23(13-15)29-34-28-22/h4-13,18H,14H2,1-3H3,(H,30,31)
• InChIKey: PVBAALOFJRPSII-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide (CID 57158901) is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide is CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2c(F)cccc2F)c2ccc3nsnc3c2)cc1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide?

The InChIKey is PVBAALOFJRPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S2/c1-25(2,3)16-8-10-17(11-9-16)35(32,33)30-24(31)18(14-19-20(26)5-4-6-21(19)27)15-7-12-22-23(13-15)29-34-28-22/h4-13,18H,14H2,1-3H3,(H,30,31).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide?

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide has a molecular weight of 515.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 57158901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).