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

C21H27ClN8O5S — CID 134536754

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134536754) has the molecular formula C21H27ClN8O5S and a molecular weight of 539.02 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134536754
• Molecular Formula: C21H27ClN8O5S
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.15
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(CC2CCC2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
• InChI: InChI=1S/C21H27ClN8O5S/c1-12(17(33-2)18-23-9-14(22)10-24-18)36(31,32)29-21-28-27-15(8-13-6-5-7-13)30(21)16-19(34-3)25-11-26-20(16)35-4/h9-13,17H,5-8H2,1-4H3,(H,28,29)/t12-,17-/m0/s1
• InChIKey: JOJOWIJYQSQHAL-SJCJKPOMSA-N
• XLogP: 2.38
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134536754) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-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-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(CC2CCC2)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-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is JOJOWIJYQSQHAL-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H27ClN8O5S/c1-12(17(33-2)18-23-9-14(22)10-24-18)36(31,32)29-21-28-27-15(8-13-6-5-7-13)30(21)16-19(34-3)25-11-26-20(16)35-4/h9-13,17H,5-8H2,1-4H3,(H,28,29)/t12-,17-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 539.02 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134536754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).