5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide

C22H24FN5O4S2 — CID 137382307

About 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide

5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide (PubChem CID 137382307) has the molecular formula C22H24FN5O4S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 137382307
• Molecular Formula: C22H24FN5O4S2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.13
• IUPAC Name: 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide
• SMILES: C[C@H](c1ccccc1CN1CCCC1)N1c2cc(F)c(S(=O)(=O)Nc3ncns3)cc2OC1O
• InChI: InChI=1S/C22H24FN5O4S2/c1-14(16-7-3-2-6-15(16)12-27-8-4-5-9-27)28-18-10-17(23)20(11-19(18)32-22(28)29)34(30,31)26-21-24-13-25-33-21/h2-3,6-7,10-11,13-14,22,29H,4-5,8-9,12H2,1H3,(H,24,25,26)/t14-,22?/m1/s1
• InChIKey: MRSDYNHUMHQTRX-HNNQXCQYSA-N
• XLogP: 3.31
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide (CID 137382307) is 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide is C[C@H](c1ccccc1CN1CCCC1)N1c2cc(F)c(S(=O)(=O)Nc3ncns3)cc2OC1O.

What is the InChIKey of 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide?

The InChIKey is MRSDYNHUMHQTRX-HNNQXCQYSA-N. The full InChI is InChI=1S/C22H24FN5O4S2/c1-14(16-7-3-2-6-15(16)12-27-8-4-5-9-27)28-18-10-17(23)20(11-19(18)32-22(28)29)34(30,31)26-21-24-13-25-33-21/h2-3,6-7,10-11,13-14,22,29H,4-5,8-9,12H2,1H3,(H,24,25,26)/t14-,22?/m1/s1.

What are the key properties of 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide?

5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 505.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 137382307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).