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

C26H31N7O7S — CID 122701306

About (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-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-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 122701306) has the molecular formula C26H31N7O7S and a molecular weight of 585.64 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-methoxy-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-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 122701306
• Molecular Formula: C26H31N7O7S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.20
• IUPAC Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H31N7O7S/c1-15-14-27-21(25(28-15)40-7)23(39-6)16(2)41(34,35)32-26-31-30-24(17-10-8-13-20(29-17)38-5)33(26)22-18(36-3)11-9-12-19(22)37-4/h8-14,16,23H,1-7H3,(H,31,32)/t16-,23+/m0/s1
• InChIKey: NHVXRVRBRMNZDJ-QMHKHESXSA-N
• XLogP: 2.98
• TPSA: 161.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
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-methoxy-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-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 122701306) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-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-methoxy-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-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC)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-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide?

The InChIKey is NHVXRVRBRMNZDJ-QMHKHESXSA-N. The full InChI is InChI=1S/C26H31N7O7S/c1-15-14-27-21(25(28-15)40-7)23(39-6)16(2)41(34,35)32-26-31-30-24(17-10-8-13-20(29-17)38-5)33(26)22-18(36-3)11-9-12-19(22)37-4/h8-14,16,23H,1-7H3,(H,31,32)/t16-,23+/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-methoxy-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-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 585.64 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 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-methoxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).