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

C25H29N7O7S — CID 122701578

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 122701578) has the molecular formula C25H29N7O7S and a molecular weight of 571.62 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 122701578
• Molecular Formula: C25H29N7O7S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](O)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H29N7O7S/c1-14-13-26-20(24(27-14)39-6)22(33)15(2)40(34,35)31-25-30-29-23(16-9-7-12-19(28-16)38-5)32(25)21-17(36-3)10-8-11-18(21)37-4/h7-13,15,22,33H,1-6H3,(H,30,31)/t15-,22+/m0/s1
• InChIKey: QTUJMWCVKMKGGB-OYHNWAKOSA-N
• XLogP: 2.33
• TPSA: 172.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 122701578) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](O)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is QTUJMWCVKMKGGB-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H29N7O7S/c1-14-13-26-20(24(27-14)39-6)22(33)15(2)40(34,35)31-25-30-29-23(16-9-7-12-19(28-16)38-5)32(25)21-17(36-3)10-8-11-18(21)37-4/h7-13,15,22,33H,1-6H3,(H,30,31)/t15-,22+/m0/s1.

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 571.62 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).