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

C24H30N8O5S — CID 134541725

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 134541725) has the molecular formula C24H30N8O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 134541725
• Molecular Formula: C24H30N8O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.21
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• SMILES: CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C24H30N8O5S/c1-7-31-12-11-17(29-31)23-27-28-24(32(23)21-19(35-4)9-8-10-20(21)36-5)30-38(33,34)16(3)22(37-6)18-14-25-15(2)13-26-18/h8-14,16,22H,7H2,1-6H3,(H,28,30)/t16-,22-/m0/s1
• InChIKey: PNLWNVTVEPVEQM-AOMKIAJQSA-N
• XLogP: 2.78
• TPSA: 148.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 134541725) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is PNLWNVTVEPVEQM-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H30N8O5S/c1-7-31-12-11-17(29-31)23-27-28-24(32(23)21-19(35-4)9-8-10-20(21)36-5)30-38(33,34)16(3)22(37-6)18-14-25-15(2)13-26-18/h8-14,16,22H,7H2,1-6H3,(H,28,30)/t16-,22-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 542.62 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).