5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H21FN4O5S2 — CID 95071110

About 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071110) has the molecular formula C21H21FN4O5S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95071110
• Molecular Formula: C21H21FN4O5S2
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.09
• IUPAC Name: 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1OC
• InChI: InChI=1S/C21H21FN4O5S2/c1-30-17-9-8-15(12-18(17)31-2)33(28,29)26-10-4-7-16(26)20-24-25-21(32-20)19(27)23-14-6-3-5-13(22)11-14/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,23,27)/t16-/m0/s1
• InChIKey: FDYNIOPSSQIKGI-INIZCTEOSA-N
• XLogP: 3.47
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95071110) is 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1OC.

What is the InChIKey of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is FDYNIOPSSQIKGI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN4O5S2/c1-30-17-9-8-15(12-18(17)31-2)33(28,29)26-10-4-7-16(26)20-24-25-21(32-20)19(27)23-14-6-3-5-13(22)11-14/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,23,27)/t16-/m0/s1.

What are the key properties of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).