N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide

C23H27FN4O5S — CID 54643425

About N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide

N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 54643425) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
• PubChem CID: 54643425
• Molecular Formula: C23H27FN4O5S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1
• InChI: InChI=1S/C23H27FN4O5S/c1-32-16-6-9-18(10-7-16)34(30,31)26-21-11-8-17(33-23(21)15-29)12-13-28-14-22(25-27-28)19-4-2-3-5-20(19)24/h2-7,9-10,14,17,21,23,26,29H,8,11-13,15H2,1H3/t17-,21+,23+/m0/s1
• InChIKey: HZEWEHMDAQFUFP-AMHTUMDSSA-N
• XLogP: 2.37
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?

The IUPAC name of N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide (CID 54643425) is N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1.

What is the InChIKey of N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?

The InChIKey is HZEWEHMDAQFUFP-AMHTUMDSSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-32-16-6-9-18(10-7-16)34(30,31)26-21-11-8-17(33-23(21)15-29)12-13-28-14-22(25-27-28)19-4-2-3-5-20(19)24/h2-7,9-10,14,17,21,23,26,29H,8,11-13,15H2,1H3/t17-,21+,23+/m0/s1.

What are the key properties of N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide?

N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 490.56 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 54643425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).