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

C22H27N5O4S — CID 54642869

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

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide (PubChem CID 54642869) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide
• PubChem CID: 54642869
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide
• SMILES: Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1
• InChI: InChI=1S/C22H27N5O4S/c1-16-5-4-6-18(13-16)32(29,30)25-20-9-8-17(31-22(20)15-28)10-12-27-14-21(24-26-27)19-7-2-3-11-23-19/h2-7,11,13-14,17,20,22,25,28H,8-10,12,15H2,1H3/t17-,20+,22-/m1/s1
• InChIKey: URFTXNRCLBVIMM-PIPMEXSNSA-N
• XLogP: 1.93
• 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	457.56
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide (CID 54642869) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide.

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

The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1.

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

The InChIKey is URFTXNRCLBVIMM-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-16-5-4-6-18(13-16)32(29,30)25-20-9-8-17(31-22(20)15-28)10-12-27-14-21(24-26-27)19-7-2-3-11-23-19/h2-7,11,13-14,17,20,22,25,28H,8-10,12,15H2,1H3/t17-,20+,22-/m1/s1.

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

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 54642869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).