(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide

C26H28FN5O8S2 — CID 122701356

About (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide (PubChem CID 122701356) has the molecular formula C26H28FN5O8S2 and a molecular weight of 621.67 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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide
• PubChem CID: 122701356
• Molecular Formula: C26H28FN5O8S2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.14
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3ccc(F)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H28FN5O8S2/c1-15(24(33)17-13-12-16(27)14-21(17)41(5,34)35)42(36,37)31-26-30-29-25(18-8-6-11-22(28-18)40-4)32(26)23-19(38-2)9-7-10-20(23)39-3/h6-15,24,33H,1-5H3,(H,30,31)/t15-,24-/m1/s1
• InChIKey: FQYQVNSJJAVSTD-OYLFLEFRSA-N
• XLogP: 2.76
• TPSA: 171.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide (CID 122701356) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3ccc(F)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1.

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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide?

The InChIKey is FQYQVNSJJAVSTD-OYLFLEFRSA-N. The full InChI is InChI=1S/C26H28FN5O8S2/c1-15(24(33)17-13-12-16(27)14-21(17)41(5,34)35)42(36,37)31-26-30-29-25(18-8-6-11-22(28-18)40-4)32(26)23-19(38-2)9-7-10-20(23)39-3/h6-15,24,33H,1-5H3,(H,30,31)/t15-,24-/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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide?

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide has a molecular weight of 621.67 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 12 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-fluoro-2-methylsulfonylphenyl)-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 122701356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).