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

C28H30N6O8S3 — CID 130388537

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

(2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide (PubChem CID 130388537) has the molecular formula C28H30N6O8S3 and a molecular weight of 674.78 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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide.

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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide
• PubChem CID: 130388537
• Molecular Formula: C28H30N6O8S3
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.13
• 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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide
• SMILES: COc1cccc(-c2nnc(N(CCS)S(=O)(=O)C[C@@H](O)c3ccc(C#N)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C28H30N6O8S3/c1-40-22-8-6-9-23(41-2)26(22)34-27(20-7-5-10-25(30-20)42-3)31-32-28(34)33(13-14-43)45(38,39)17-21(35)19-12-11-18(16-29)15-24(19)44(4,36)37/h5-12,15,21,35,43H,13-14,17H2,1-4H3/t21-/m1/s1
• InChIKey: RAHURJWTFUDBCT-OAQYLSRUSA-N
• XLogP: 2.43
• TPSA: 186.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide?

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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide (CID 130388537) is (2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide.

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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide?

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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide is COc1cccc(-c2nnc(N(CCS)S(=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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide?

The InChIKey is RAHURJWTFUDBCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30N6O8S3/c1-40-22-8-6-9-23(41-2)26(22)34-27(20-7-5-10-25(30-20)42-3)31-32-28(34)33(13-14-43)45(38,39)17-21(35)19-12-11-18(16-29)15-24(19)44(4,36)37/h5-12,15,21,35,43H,13-14,17H2,1-4H3/t21-/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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide?

(2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide has a molecular weight of 674.78 g/mol, XLogP of 2.43, 13 rotatable bonds, 2 hydrogen bond donors, and 14 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-hydroxy-N-(2-sulfanylethyl)ethanesulfonamide is sourced from PubChem (CID 130388537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).