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

C24H30N4O6S — CID 54640399

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

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide (PubChem CID 54640399) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
• PubChem CID: 54640399
• Molecular Formula: C24H30N4O6S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
• SMILES: COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4OC)nn3)O[C@H]2CO)c1
• InChI: InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21-,24-/m0/s1
• InChIKey: MKOAEKBYEUHALQ-JBUDQFAYSA-N
• XLogP: 2.24
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide (CID 54640399) is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide.

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

The canonical SMILES for N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4OC)nn3)O[C@H]2CO)c1.

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

The InChIKey is MKOAEKBYEUHALQ-JBUDQFAYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21-,24-/m0/s1.

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

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide has a molecular weight of 502.59 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 54640399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).