(2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

C26H26N6O8S2 — CID 122702391

About (2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

(2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide (PubChem CID 122702391) has the molecular formula C26H26N6O8S2 and a molecular weight of 614.66 g/mol. Its IUPAC name is (2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: (2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
• PubChem CID: 122702391
• Molecular Formula: C26H26N6O8S2
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.13
• IUPAC Name: (2S)-2-(4-cyano-2-methylsulfonylphenyl)-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(C#N)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H26N6O8S2/c1-38-20-8-6-9-21(39-2)24(20)32-25(18-7-5-10-23(28-18)40-3)29-30-26(32)31-42(36,37)15-19(33)17-12-11-16(14-27)13-22(17)41(4,34)35/h5-13,19,33H,15H2,1-4H3,(H,30,31)/t19-/m1/s1
• InChIKey: MXWWMIPXMIWXQN-LJQANCHMSA-N
• XLogP: 2.11
• TPSA: 195.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide (CID 122702391) is (2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.

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

The canonical SMILES for (2S)-2-(4-cyano-2-methylsulfonylphenyl)-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(C#N)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is MXWWMIPXMIWXQN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N6O8S2/c1-38-20-8-6-9-21(39-2)24(20)32-25(18-7-5-10-23(28-18)40-3)29-30-26(32)31-42(36,37)15-19(33)17-12-11-16(14-27)13-22(17)41(4,34)35/h5-13,19,33H,15H2,1-4H3,(H,30,31)/t19-/m1/s1.

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

(2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide has a molecular weight of 614.66 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 122702391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).