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

C23H28N8O5S — CID 134542747

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 134542747) has the molecular formula C23H28N8O5S and a molecular weight of 528.60 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 134542747
• Molecular Formula: C23H28N8O5S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.19
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2cnc(C)cn2)nnc1-c1cc(C)[nH]n1
• InChI: InChI=1S/C23H28N8O5S/c1-13-10-16(27-26-13)22-28-29-23(31(22)20-18(34-4)8-7-9-19(20)35-5)30-37(32,33)15(3)21(36-6)17-12-24-14(2)11-25-17/h7-12,15,21H,1-6H3,(H,26,27)(H,29,30)/t15-,21-/m0/s1
• InChIKey: ZJLJKMMUUOTVFB-BTYIYWSLSA-N
• XLogP: 2.60
• TPSA: 159.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 134542747) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2cnc(C)cn2)nnc1-c1cc(C)[nH]n1.

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

The InChIKey is ZJLJKMMUUOTVFB-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H28N8O5S/c1-13-10-16(27-26-13)22-28-29-23(31(22)20-18(34-4)8-7-9-19(20)35-5)30-37(32,33)15(3)21(36-6)17-12-24-14(2)11-25-17/h7-12,15,21H,1-6H3,(H,26,27)(H,29,30)/t15-,21-/m0/s1.

What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 528.60 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134542747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).