N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

C20H28N4O4S — CID 54645017

About N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54645017) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
• PubChem CID: 54645017
• Molecular Formula: C20H28N4O4S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.18
• IUPAC Name: N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CC4)nn3)O[C@@H]2CO)cc1
• InChI: InChI=1S/C20H28N4O4S/c1-14-2-7-17(8-3-14)29(26,27)22-18-9-6-16(28-20(18)13-25)10-11-24-12-19(21-23-24)15-4-5-15/h2-3,7-8,12,15-16,18,20,22,25H,4-6,9-11,13H2,1H3/t16-,18+,20-/m1/s1
• InChIKey: KHKKXHXFIMVURS-IMFGXOCKSA-N
• XLogP: 1.74
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 54645017) is N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CC4)nn3)O[C@@H]2CO)cc1.

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

The InChIKey is KHKKXHXFIMVURS-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-14-2-7-17(8-3-14)29(26,27)22-18-9-6-16(28-20(18)13-25)10-11-24-12-19(21-23-24)15-4-5-15/h2-3,7-8,12,15-16,18,20,22,25H,4-6,9-11,13H2,1H3/t16-,18+,20-/m1/s1.

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

N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54645017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).