1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C22H26ClN7O7S — CID 139507790

About 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139507790) has the molecular formula C22H26ClN7O7S and a molecular weight of 568.01 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139507790
• Molecular Formula: C22H26ClN7O7S
• Molecular Weight: 568.01 g/mol
• Exact Mass: 567.13
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(COC2CC(=O)N2)nnc1NS(=O)(=O)C(C)C(OC)c1ncc(Cl)cn1
• InChI: InChI=1S/C22H26ClN7O7S/c1-12(20(36-4)21-24-9-13(23)10-25-21)38(32,33)29-22-28-27-16(11-37-18-8-17(31)26-18)30(22)19-14(34-2)6-5-7-15(19)35-3/h5-7,9-10,12,18,20H,8,11H2,1-4H3,(H,26,31)(H,28,29)
• InChIKey: OQLLQYOEYHBYPX-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 168.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.01
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139507790) is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(COC2CC(=O)N2)nnc1NS(=O)(=O)C(C)C(OC)c1ncc(Cl)cn1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is OQLLQYOEYHBYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O7S/c1-12(20(36-4)21-24-9-13(23)10-25-21)38(32,33)29-22-28-27-16(11-37-18-8-17(31)26-18)30(22)19-14(34-2)6-5-7-15(19)35-3/h5-7,9-10,12,18,20H,8,11H2,1-4H3,(H,26,31)(H,28,29).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 568.01 g/mol, XLogP of 1.61, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139507790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).