(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide

C22H24N6O6S — CID 134542465

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide (PubChem CID 134542465) has the molecular formula C22H24N6O6S and a molecular weight of 500.54 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 134542465
• Molecular Formula: C22H24N6O6S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.15
• IUPAC Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2nccnc2OC)nnc1-c1ccco1
• InChI: InChI=1S/C22H24N6O6S/c1-14(13-15-21(33-4)24-11-10-23-15)35(29,30)27-22-26-25-20(18-9-6-12-34-18)28(22)19-16(31-2)7-5-8-17(19)32-3/h5-12,14H,13H2,1-4H3,(H,26,27)/t14-/m0/s1
• InChIKey: NIOIWPNXTWTWDU-AWEZNQCLSA-N
• XLogP: 2.72
• TPSA: 143.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide (CID 134542465) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2nccnc2OC)nnc1-c1ccco1.

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

The InChIKey is NIOIWPNXTWTWDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N6O6S/c1-14(13-15-21(33-4)24-11-10-23-15)35(29,30)27-22-26-25-20(18-9-6-12-34-18)28(22)19-16(31-2)7-5-8-17(19)32-3/h5-12,14H,13H2,1-4H3,(H,26,27)/t14-/m0/s1.

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 500.54 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134542465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).