(1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C21H22F2N8O3S — CID 134542421

About (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134542421) has the molecular formula C21H22F2N8O3S and a molecular weight of 504.52 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134542421
• Molecular Formula: C21H22F2N8O3S
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.15
• IUPAC Name: (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: CO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2ccn(C)n2)n1-c1c(F)cccc1F
• InChI: InChI=1S/C21H22F2N8O3S/c1-12-10-24-19(25-11-12)18(34-4)13(2)35(32,33)29-21-27-26-20(16-8-9-30(3)28-16)31(21)17-14(22)6-5-7-15(17)23/h5-11,13,18H,1-4H3,(H,27,29)/t13-,18-/m0/s1
• InChIKey: NLBXUVCVRCOLQP-UGSOOPFHSA-N
• XLogP: 2.56
• TPSA: 129.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134542421) is (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2ccn(C)n2)n1-c1c(F)cccc1F.

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

The InChIKey is NLBXUVCVRCOLQP-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H22F2N8O3S/c1-12-10-24-19(25-11-12)18(34-4)13(2)35(32,33)29-21-27-26-20(16-8-9-30(3)28-16)31(21)17-14(22)6-5-7-15(17)23/h5-11,13,18H,1-4H3,(H,27,29)/t13-,18-/m0/s1.

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

(1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 504.52 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134542421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).