(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C24H28N6O6S — CID 134552926

About (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134552926) has the molecular formula C24H28N6O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 134552926
• Molecular Formula: C24H28N6O6S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.18
• IUPAC Name: (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@](C)(O)c2ncc(C)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C24H28N6O6S/c1-14-12-25-22(26-13-14)24(4,31)16(3)37(32,33)29-23-28-27-21(19-11-10-15(2)36-19)30(23)20-17(34-5)8-7-9-18(20)35-6/h7-13,16,31H,1-6H3,(H,28,29)/t16-,24+/m1/s1
• InChIKey: BOPSOTWOZOLHQW-GYCJOSAFSA-N
• XLogP: 2.99
• TPSA: 154.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The IUPAC name of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134552926) is (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@](C)(O)c2ncc(C)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The InChIKey is BOPSOTWOZOLHQW-GYCJOSAFSA-N. The full InChI is InChI=1S/C24H28N6O6S/c1-14-12-25-22(26-13-14)24(4,31)16(3)37(32,33)29-23-28-27-21(19-11-10-15(2)36-19)30(23)20-17(34-5)8-7-9-18(20)35-6/h7-13,16,31H,1-6H3,(H,28,29)/t16-,24+/m1/s1.

What are the key properties of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 528.59 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134552926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).