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

C21H26ClN7O4S — CID 134523162

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134523162) has the molecular formula C21H26ClN7O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 134523162
• Molecular Formula: C21H26ClN7O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.15
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2C[C@H]2CCCO2)n1
• InChI: InChI=1S/C21H26ClN7O4S/c1-13(19-23-10-15(22)11-24-19)14(2)34(30,31)28-21-27-26-20(17-7-4-8-18(25-17)32-3)29(21)12-16-6-5-9-33-16/h4,7-8,10-11,13-14,16H,5-6,9,12H2,1-3H3,(H,27,28)/t13-,14-,16+/m0/s1
• InChIKey: YXKLIZFRDBYXBX-OFQRWUPVSA-N
• XLogP: 2.90
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134523162) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

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

The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2C[C@H]2CCCO2)n1.

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

The InChIKey is YXKLIZFRDBYXBX-OFQRWUPVSA-N. The full InChI is InChI=1S/C21H26ClN7O4S/c1-13(19-23-10-15(22)11-24-19)14(2)34(30,31)28-21-27-26-20(17-7-4-8-18(25-17)32-3)29(21)12-16-6-5-9-33-16/h4,7-8,10-11,13-14,16H,5-6,9,12H2,1-3H3,(H,27,28)/t13-,14-,16+/m0/s1.

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 508.00 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134523162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).