(1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C24H28F2N8O5S — CID 134542634

About (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134542634) has the molecular formula C24H28F2N8O5S and a molecular weight of 578.60 g/mol. Its IUPAC name is (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134542634
• Molecular Formula: C24H28F2N8O5S
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.19
• IUPAC Name: (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: CCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2ccn(C(F)F)n2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C24H28F2N8O5S/c1-6-39-20(21-27-12-14(2)13-28-21)15(3)40(35,36)32-24-30-29-22(16-10-11-33(31-16)23(25)26)34(24)19-17(37-4)8-7-9-18(19)38-5/h7-13,15,20,23H,6H2,1-5H3,(H,30,32)/t15-,20-/m0/s1
• InChIKey: VADHIJNBBOYWKP-YWZLYKJASA-N
• XLogP: 3.55
• TPSA: 148.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134542634) is (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2ccn(C(F)F)n2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is VADHIJNBBOYWKP-YWZLYKJASA-N. The full InChI is InChI=1S/C24H28F2N8O5S/c1-6-39-20(21-27-12-14(2)13-28-21)15(3)40(35,36)32-24-30-29-22(16-10-11-33(31-16)23(25)26)34(24)19-17(37-4)8-7-9-18(19)38-5/h7-13,15,20,23H,6H2,1-5H3,(H,30,32)/t15-,20-/m0/s1.

What are the key properties of (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

(1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 578.60 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134542634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).