N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide

C24H33N5O5S — CID 11454901

About N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 11454901) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide
• PubChem CID: 11454901
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide
• SMILES: COc1ccccc1-c1nc(C)n(CCC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)n1
• InChI: InChI=1S/C24H33N5O5S/c1-16-26-23(18-8-6-7-9-22(18)34-4)27-29(16)13-12-24(2,3)25-15-21(31)17-10-11-20(30)19(14-17)28-35(5,32)33/h6-11,14,21,25,28,30-31H,12-13,15H2,1-5H3
• InChIKey: JOUFIPTZEJJBQA-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 138.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide (CID 11454901) is N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide is COc1ccccc1-c1nc(C)n(CCC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)n1.

What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

The InChIKey is JOUFIPTZEJJBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-16-26-23(18-8-6-7-9-22(18)34-4)27-29(16)13-12-24(2,3)25-15-21(31)17-10-11-20(30)19(14-17)28-35(5,32)33/h6-11,14,21,25,28,30-31H,12-13,15H2,1-5H3.

What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 2.83, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11454901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).