(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

C21H24ClN7O3S — CID 134523312

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134523312) has the molecular formula C21H24ClN7O3S and a molecular weight of 489.99 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-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)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 134523312
• Molecular Formula: C21H24ClN7O3S
• Molecular Weight: 489.99 g/mol
• Exact Mass: 489.13
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2[C@@H]2CC23CC3)n1
• InChI: InChI=1S/C21H24ClN7O3S/c1-12(18-23-10-14(22)11-24-18)13(2)33(30,31)28-20-27-26-19(15-5-4-6-17(25-15)32-3)29(20)16-9-21(16)7-8-21/h4-6,10-13,16H,7-9H2,1-3H3,(H,27,28)/t12-,13-,16+/m0/s1
• InChIKey: FWMXOMPKMHUQBN-HEHGZKQESA-N
• XLogP: 3.45
• TPSA: 124.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-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)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134523312) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-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)-spiro[2.2]pentan-2-yl]-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)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2[C@@H]2CC23CC3)n1.

What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is FWMXOMPKMHUQBN-HEHGZKQESA-N. The full InChI is InChI=1S/C21H24ClN7O3S/c1-12(18-23-10-14(22)11-24-18)13(2)33(30,31)28-20-27-26-19(15-5-4-6-17(25-15)32-3)29(20)16-9-21(16)7-8-21/h4-6,10-13,16H,7-9H2,1-3H3,(H,27,28)/t12-,13-,16+/m0/s1.

What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 489.99 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134523312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).