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

C44H58Cl2N16O12S2 — CID 159090030

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 159090030) has the molecular formula C44H58Cl2N16O12S2 and a molecular weight of 1138.09 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 159090030
• Molecular Formula: C44H58Cl2N16O12S2
• Molecular Weight: 1138.09 g/mol
• Exact Mass: 1136.32
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@@H]1CCC(C)(C)O1.COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@H]1CCC(C)(C)O1
• InChI: InChI=1S/2C22H29ClN8O6S/c2*1-12(16(34-4)17-24-9-13(23)10-25-17)38(32,33)30-21-29-28-18(14-7-8-22(2,3)37-14)31(21)15-19(35-5)26-11-27-20(15)36-6/h2*9-12,14,16H,7-8H2,1-6H3,(H,29,30)/t12-,14+,16-;12-,14-,16-/m00/s1
• InChIKey: KBYDISIPHLLWQW-KMBIVGTASA-N
• XLogP: 5.33
• TPSA: 330.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.09
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 159090030) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-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-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@@H]1CCC(C)(C)O1.COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@H]1CCC(C)(C)O1.

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

The InChIKey is KBYDISIPHLLWQW-KMBIVGTASA-N. The full InChI is InChI=1S/2C22H29ClN8O6S/c2*1-12(16(34-4)17-24-9-13(23)10-25-17)38(32,33)30-21-29-28-18(14-7-8-22(2,3)37-14)31(21)15-19(35-5)26-11-27-20(15)36-6/h2*9-12,14,16H,7-8H2,1-6H3,(H,29,30)/t12-,14+,16-;12-,14-,16-/m00/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 1138.09 g/mol, XLogP of 5.33, 20 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide;(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2R)-5,5-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 159090030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).