4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

C21H29FN4O5S — CID 54643719

About 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (PubChem CID 54643719) has the molecular formula C21H29FN4O5S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
• PubChem CID: 54643719
• Molecular Formula: C21H29FN4O5S
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.18
• IUPAC Name: 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
• SMILES: O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(F)cc1
• InChI: InChI=1S/C21H29FN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18-,19+/m0/s1
• InChIKey: OYOGOXMRDVBHOU-YTQUADARSA-N
• XLogP: 1.46
• TPSA: 126.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (CID 54643719) is 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)c1ccc(F)cc1.

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

The InChIKey is OYOGOXMRDVBHOU-YTQUADARSA-N. The full InChI is InChI=1S/C21H29FN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18-,19+/m0/s1.

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

4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide has a molecular weight of 468.55 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54643719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).