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

C22H25FN4O4S — CID 54644505

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

N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (PubChem CID 54644505) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
• PubChem CID: 54644505
• Molecular Formula: C22H25FN4O4S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.16
• IUPAC Name: N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
• SMILES: O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccccc1
• InChI: InChI=1S/C22H25FN4O4S/c23-17-6-4-5-16(13-17)21-14-27(26-24-21)12-11-18-9-10-20(22(15-28)31-18)25-32(29,30)19-7-2-1-3-8-19/h1-8,13-14,18,20,22,25,28H,9-12,15H2/t18-,20+,22+/m1/s1
• InChIKey: XQJFDYYATDHLAG-CBQOVEMMSA-N
• XLogP: 2.36
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (CID 54644505) is N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

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

The canonical SMILES for N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccccc1.

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

The InChIKey is XQJFDYYATDHLAG-CBQOVEMMSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c23-17-6-4-5-16(13-17)21-14-27(26-24-21)12-11-18-9-10-20(22(15-28)31-18)25-32(29,30)19-7-2-1-3-8-19/h1-8,13-14,18,20,22,25,28H,9-12,15H2/t18-,20+,22+/m1/s1.

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

N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide has a molecular weight of 460.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54644505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).