4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide

C21H24FN5O4S — CID 54644015

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

4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide (PubChem CID 54644015) has the molecular formula C21H24FN5O4S and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
• PubChem CID: 54644015
• Molecular Formula: C21H24FN5O4S
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.15
• IUPAC Name: 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
• SMILES: O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccc(F)cc1
• InChI: InChI=1S/C21H24FN5O4S/c22-16-3-6-18(7-4-16)32(29,30)25-19-8-5-17(31-21(19)14-28)9-11-27-13-20(24-26-27)15-2-1-10-23-12-15/h1-4,6-7,10,12-13,17,19,21,25,28H,5,8-9,11,14H2/t17-,19+,21-/m1/s1
• InChIKey: CZZTVBKTEJCOPG-SLYNCCJLSA-N
• XLogP: 1.76
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide (CID 54644015) is 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccc(F)cc1.

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

The InChIKey is CZZTVBKTEJCOPG-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H24FN5O4S/c22-16-3-6-18(7-4-16)32(29,30)25-19-8-5-17(31-21(19)14-28)9-11-27-13-20(24-26-27)15-2-1-10-23-12-15/h1-4,6-7,10,12-13,17,19,21,25,28H,5,8-9,11,14H2/t17-,19+,21-/m1/s1.

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

4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide has a molecular weight of 461.52 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54644015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).