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

C21H26ClN7O5S — CID 134522793

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522793) has the molecular formula C21H26ClN7O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134522793
• Molecular Formula: C21H26ClN7O5S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.14
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CC2CCCO2)n1
• InChI: InChI=1S/C21H26ClN7O5S/c1-13(18(33-3)19-23-10-14(22)11-24-19)35(30,31)28-21-27-26-20(16-7-4-8-17(25-16)32-2)29(21)12-15-6-5-9-34-15/h4,7-8,10-11,13,15,18H,5-6,9,12H2,1-3H3,(H,27,28)/t13-,15?,18-/m0/s1
• InChIKey: MHBUTNUZUPVQMH-LWSHRDBSSA-N
• XLogP: 2.49
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	2.49
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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522793) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CC2CCCO2)n1.

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

The InChIKey is MHBUTNUZUPVQMH-LWSHRDBSSA-N. The full InChI is InChI=1S/C21H26ClN7O5S/c1-13(18(33-3)19-23-10-14(22)11-24-19)35(30,31)28-21-27-26-20(16-7-4-8-17(25-16)32-2)29(21)12-15-6-5-9-34-15/h4,7-8,10-11,13,15,18H,5-6,9,12H2,1-3H3,(H,27,28)/t13-,15?,18-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 524.00 g/mol, XLogP of 2.49, 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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).