(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide

C28H32FN5O6S — CID 126596150

About (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide (PubChem CID 126596150) has the molecular formula C28H32FN5O6S and a molecular weight of 585.66 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide
• PubChem CID: 126596150
• Molecular Formula: C28H32FN5O6S
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.21
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide
• SMILES: CCCN(c1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC)S(=O)(=O)[C@H](C)[C@@H](O)c1ccc(F)cc1
• InChI: InChI=1S/C28H32FN5O6S/c1-6-17-33(41(36,37)18(2)26(35)19-13-15-20(29)16-14-19)28-32-31-27(21-9-7-12-24(30-21)40-5)34(28)25-22(38-3)10-8-11-23(25)39-4/h7-16,18,26,35H,6,17H2,1-5H3/t18-,26-/m1/s1
• InChIKey: CXUFZTDIMDLHJN-WXTAPIANSA-N
• XLogP: 4.16
• TPSA: 128.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide (CID 126596150) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide.

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

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide is CCCN(c1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC)S(=O)(=O)[C@H](C)[C@@H](O)c1ccc(F)cc1.

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

The InChIKey is CXUFZTDIMDLHJN-WXTAPIANSA-N. The full InChI is InChI=1S/C28H32FN5O6S/c1-6-17-33(41(36,37)18(2)26(35)19-13-15-20(29)16-14-19)28-32-31-27(21-9-7-12-24(30-21)40-5)34(28)25-22(38-3)10-8-11-23(25)39-4/h7-16,18,26,35H,6,17H2,1-5H3/t18-,26-/m1/s1.

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide has a molecular weight of 585.66 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluorophenyl)-1-hydroxy-N-propylpropane-2-sulfonamide is sourced from PubChem (CID 126596150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).