(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide

C24H27N5O6S — CID 134552294

About (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide (PubChem CID 134552294) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide
• PubChem CID: 134552294
• Molecular Formula: C24H27N5O6S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.17
• IUPAC Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)c2ccc(C)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C24H27N5O6S/c1-14-9-11-17(25-13-14)22(30)16(3)36(31,32)28-24-27-26-23(20-12-10-15(2)35-20)29(24)21-18(33-4)7-6-8-19(21)34-5/h6-13,16,22,30H,1-5H3,(H,27,28)/t16-,22+/m0/s1
• InChIKey: HRIZGWFEKOTUBW-KSFYIVLOSA-N
• XLogP: 3.42
• TPSA: 141.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide (CID 134552294) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)c2ccc(C)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide?

The InChIKey is HRIZGWFEKOTUBW-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H27N5O6S/c1-14-9-11-17(25-13-14)22(30)16(3)36(31,32)28-24-27-26-23(20-12-10-15(2)35-20)29(24)21-18(33-4)7-6-8-19(21)34-5/h6-13,16,22,30H,1-5H3,(H,27,28)/t16-,22+/m0/s1.

What are the key properties of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide?

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide has a molecular weight of 513.58 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide is sourced from PubChem (CID 134552294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).