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

C22H29ClN8O6S — CID 139509127

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-hydroxycyclohexyl]-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-[(1R,2S)-2-hydroxycyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509127) has the molecular formula C22H29ClN8O6S and a molecular weight of 569.04 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-hydroxycyclohexyl]-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-[(1R,2S)-2-hydroxycyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139509127
• Molecular Formula: C22H29ClN8O6S
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.16
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-hydroxycyclohexyl]-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]1CCCC[C@@H]1O
• InChI: InChI=1S/C22H29ClN8O6S/c1-12(17(35-2)18-24-9-13(23)10-25-18)38(33,34)30-22-29-28-19(14-7-5-6-8-15(14)32)31(22)16-20(36-3)26-11-27-21(16)37-4/h9-12,14-15,17,32H,5-8H2,1-4H3,(H,29,30)/t12-,14-,15-,17-/m0/s1
• InChIKey: QOFBSIHCCJIVIY-QEWYBTABSA-N
• XLogP: 2.05
• TPSA: 176.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-hydroxycyclohexyl]-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-[(1R,2S)-2-hydroxycyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139509127) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-hydroxycyclohexyl]-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-[(1R,2S)-2-hydroxycyclohexyl]-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-[(1R,2S)-2-hydroxycyclohexyl]-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]1CCCC[C@@H]1O.

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

The InChIKey is QOFBSIHCCJIVIY-QEWYBTABSA-N. The full InChI is InChI=1S/C22H29ClN8O6S/c1-12(17(35-2)18-24-9-13(23)10-25-18)38(33,34)30-22-29-28-19(14-7-5-6-8-15(14)32)31(22)16-20(36-3)26-11-27-21(16)37-4/h9-12,14-15,17,32H,5-8H2,1-4H3,(H,29,30)/t12-,14-,15-,17-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-hydroxycyclohexyl]-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-[(1R,2S)-2-hydroxycyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 569.04 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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-[(1R,2S)-2-hydroxycyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).