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

C21H24ClN7O4S — CID 134523653

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

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134523653) has the molecular formula C21H24ClN7O4S and a molecular weight of 505.99 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134523653
• Molecular Formula: C21H24ClN7O4S
• Molecular Weight: 505.99 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2[C@H]2CC23CC3)n1
• InChI: InChI=1S/C21H24ClN7O4S/c1-12(17(33-3)18-23-10-13(22)11-24-18)34(30,31)28-20-27-26-19(14-5-4-6-16(25-14)32-2)29(20)15-9-21(15)7-8-21/h4-6,10-12,15,17H,7-9H2,1-3H3,(H,27,28)/t12?,15-,17?/m0/s1
• InChIKey: WAYBRWBGETZXPR-VXKCQOAXSA-N
• XLogP: 3.04
• 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	505.99
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134523653) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2[C@H]2CC23CC3)n1.

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

The InChIKey is WAYBRWBGETZXPR-VXKCQOAXSA-N. The full InChI is InChI=1S/C21H24ClN7O4S/c1-12(17(33-3)18-23-10-13(22)11-24-18)34(30,31)28-20-27-26-19(14-5-4-6-16(25-14)32-2)29(20)15-9-21(15)7-8-21/h4-6,10-12,15,17H,7-9H2,1-3H3,(H,27,28)/t12?,15-,17?/m0/s1.

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

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 505.99 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134523653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).