(2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

C24H23BrFN5O6S — CID 126590956

About (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

(2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide (PubChem CID 126590956) has the molecular formula C24H23BrFN5O6S and a molecular weight of 608.45 g/mol. Its IUPAC name is (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
• PubChem CID: 126590956
• Molecular Formula: C24H23BrFN5O6S
• Molecular Weight: 608.45 g/mol
• Exact Mass: 607.05
• IUPAC Name: (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C[C@H](O)c3ccc(F)cc3Br)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C24H23BrFN5O6S/c1-35-19-7-5-8-20(36-2)22(19)31-23(17-6-4-9-21(27-17)37-3)28-29-24(31)30-38(33,34)13-18(32)15-11-10-14(26)12-16(15)25/h4-12,18,32H,13H2,1-3H3,(H,29,30)/t18-/m0/s1
• InChIKey: DKLGUKCJBSIUEX-SFHVURJKSA-N
• XLogP: 3.73
• TPSA: 137.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?

The IUPAC name of (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide (CID 126590956) is (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?

The canonical SMILES for (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C[C@H](O)c3ccc(F)cc3Br)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?

The InChIKey is DKLGUKCJBSIUEX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23BrFN5O6S/c1-35-19-7-5-8-20(36-2)22(19)31-23(17-6-4-9-21(27-17)37-3)28-29-24(31)30-38(33,34)13-18(32)15-11-10-14(26)12-16(15)25/h4-12,18,32H,13H2,1-3H3,(H,29,30)/t18-/m0/s1.

What are the key properties of (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?

(2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide has a molecular weight of 608.45 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 126590956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).