(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide

C21H22FN7O5S2 — CID 134542207

About (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide (PubChem CID 134542207) has the molecular formula C21H22FN7O5S2 and a molecular weight of 535.58 g/mol. Its IUPAC name is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
• PubChem CID: 134542207
• Molecular Formula: C21H22FN7O5S2
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.11
• IUPAC Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O)c2ncc(F)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C21H22FN7O5S2/c1-11-10-35-20(25-11)19-26-27-21(29(19)16-14(33-3)6-5-7-15(16)34-4)28-36(31,32)12(2)17(30)18-23-8-13(22)9-24-18/h5-10,12,17,30H,1-4H3,(H,27,28)/t12-,17+/m1/s1
• InChIKey: OIPZHSLJCSVMSH-PXAZEXFGSA-N
• XLogP: 2.51
• TPSA: 154.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide?

The IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide (CID 134542207) is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide?

The canonical SMILES for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O)c2ncc(F)cn2)nnc1-c1nc(C)cs1.

What is the InChIKey of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide?

The InChIKey is OIPZHSLJCSVMSH-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H22FN7O5S2/c1-11-10-35-20(25-11)19-26-27-21(29(19)16-14(33-3)6-5-7-15(16)34-4)28-36(31,32)12(2)17(30)18-23-8-13(22)9-24-18/h5-10,12,17,30H,1-4H3,(H,27,28)/t12-,17+/m1/s1.

What are the key properties of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide?

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide has a molecular weight of 535.58 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 134542207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).