(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H23ClF2N6O6S — CID 134536657

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134536657) has the molecular formula C20H23ClF2N6O6S and a molecular weight of 548.96 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134536657
• Molecular Formula: C20H23ClF2N6O6S
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.11
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(COC(F)F)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
• InChI: InChI=1S/C20H23ClF2N6O6S/c1-11(17(34-4)18-24-8-12(21)9-25-18)36(30,31)28-20-27-26-15(10-35-19(22)23)29(20)16-13(32-2)6-5-7-14(16)33-3/h5-9,11,17,19H,10H2,1-4H3,(H,27,28)/t11-,17-/m0/s1
• InChIKey: MGNAYVIUENZCAT-GTNSWQLSSA-N
• XLogP: 2.98
• TPSA: 139.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134536657) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(COC(F)F)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is MGNAYVIUENZCAT-GTNSWQLSSA-N. The full InChI is InChI=1S/C20H23ClF2N6O6S/c1-11(17(34-4)18-24-8-12(21)9-25-18)36(30,31)28-20-27-26-15(10-35-19(22)23)29(20)16-13(32-2)6-5-7-14(16)33-3/h5-9,11,17,19H,10H2,1-4H3,(H,27,28)/t11-,17-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 548.96 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134536657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).