(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

C22H28ClN7O5S — CID 134522547

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522547) has the molecular formula C22H28ClN7O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134522547
• Molecular Formula: C22H28ClN7O5S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.16
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2C[C@@H]2CCCCO2)n1
• InChI: InChI=1S/C22H28ClN7O5S/c1-14(19(34-3)20-24-11-15(23)12-25-20)36(31,32)29-22-28-27-21(17-8-6-9-18(26-17)33-2)30(22)13-16-7-4-5-10-35-16/h6,8-9,11-12,14,16,19H,4-5,7,10,13H2,1-3H3,(H,28,29)/t14-,16-,19-/m0/s1
• InChIKey: QDSKKQIHKMCMDA-QOKNQOGYSA-N
• XLogP: 2.88
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522547) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2C[C@@H]2CCCCO2)n1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is QDSKKQIHKMCMDA-QOKNQOGYSA-N. The full InChI is InChI=1S/C22H28ClN7O5S/c1-14(19(34-3)20-24-11-15(23)12-25-20)36(31,32)29-22-28-27-21(17-8-6-9-18(26-17)33-2)30(22)13-16-7-4-5-10-35-16/h6,8-9,11-12,14,16,19H,4-5,7,10,13H2,1-3H3,(H,28,29)/t14-,16-,19-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 538.03 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).