(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H21ClF2N6O4S — CID 134522352

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134522352) has the molecular formula C20H21ClF2N6O4S and a molecular weight of 514.94 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134522352
• Molecular Formula: C20H21ClF2N6O4S
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.10
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC(F)F)c2)n1C1CC1
• InChI: InChI=1S/C20H21ClF2N6O4S/c1-11(16(32-2)17-24-9-13(21)10-25-17)34(30,31)28-20-27-26-18(29(20)14-6-7-14)12-4-3-5-15(8-12)33-19(22)23/h3-5,8-11,14,16,19H,6-7H2,1-2H3,(H,27,28)/t11-,16-/m0/s1
• InChIKey: HLQWPLUVFFYPCV-ZBEGNZNMSA-N
• XLogP: 3.84
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134522352) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC(F)F)c2)n1C1CC1.

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

The InChIKey is HLQWPLUVFFYPCV-ZBEGNZNMSA-N. The full InChI is InChI=1S/C20H21ClF2N6O4S/c1-11(16(32-2)17-24-9-13(21)10-25-17)34(30,31)28-20-27-26-18(29(20)14-6-7-14)12-4-3-5-15(8-12)33-19(22)23/h3-5,8-11,14,16,19H,6-7H2,1-2H3,(H,27,28)/t11-,16-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 514.94 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-[3-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134522352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).