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

C22H28ClN7O6S — CID 139507767

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

(1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 139507767) has the molecular formula C22H28ClN7O6S and a molecular weight of 554.03 g/mol. Its IUPAC name is (1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
• PubChem CID: 139507767
• Molecular Formula: C22H28ClN7O6S
• Molecular Weight: 554.03 g/mol
• Exact Mass: 553.15
• IUPAC Name: (1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(COC2CCN2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
• InChI: InChI=1S/C22H28ClN7O6S/c1-13(20(35-4)21-25-10-14(23)11-26-21)37(31,32)29-22-28-27-17(12-36-18-8-9-24-18)30(22)19-15(33-2)6-5-7-16(19)34-3/h5-7,10-11,13,18,20,24H,8-9,12H2,1-4H3,(H,28,29)/t13-,18?,20-/m0/s1
• InChIKey: JDWQPOONLVXQEN-BXBUHSQYSA-N
• XLogP: 2.08
• TPSA: 151.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.03
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 139507767) is (1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(COC2CCN2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1.

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

The InChIKey is JDWQPOONLVXQEN-BXBUHSQYSA-N. The full InChI is InChI=1S/C22H28ClN7O6S/c1-13(20(35-4)21-25-10-14(23)11-26-21)37(31,32)29-22-28-27-17(12-36-18-8-9-24-18)30(22)19-15(33-2)6-5-7-16(19)34-3/h5-7,10-11,13,18,20,24H,8-9,12H2,1-4H3,(H,28,29)/t13-,18?,20-/m0/s1.

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

(1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 554.03 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139507767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).