1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone

C28H25ClN2O4S — CID 165001907

About 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone

1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone (PubChem CID 165001907) has the molecular formula C28H25ClN2O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone.

Molecular Properties

• Compound Name: 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone
• PubChem CID: 165001907
• Molecular Formula: C28H25ClN2O4S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone
• SMILES: COc1ccc(C)cc1[C@]1(C(=O)CS(=O)(=O)c2cccc3nc(C)ccc23)C[C@H]1c1cccc(Cl)n1
• InChI: InChI=1S/C28H25ClN2O4S/c1-17-10-13-24(35-3)20(14-17)28(15-21(28)23-7-5-9-27(29)31-23)26(32)16-36(33,34)25-8-4-6-22-19(25)12-11-18(2)30-22/h4-14,21H,15-16H2,1-3H3/t21-,28+/m0/s1
• InChIKey: IJMNEUKEXJVNGP-RBTNQOKQSA-N
• XLogP: 5.38
• TPSA: 86.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone?

The IUPAC name of 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone (CID 165001907) is 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone.

What is the SMILES notation for 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone?

The canonical SMILES for 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone is COc1ccc(C)cc1[C@]1(C(=O)CS(=O)(=O)c2cccc3nc(C)ccc23)C[C@H]1c1cccc(Cl)n1.

What is the InChIKey of 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone?

The InChIKey is IJMNEUKEXJVNGP-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H25ClN2O4S/c1-17-10-13-24(35-3)20(14-17)28(15-21(28)23-7-5-9-27(29)31-23)26(32)16-36(33,34)25-8-4-6-22-19(25)12-11-18(2)30-22/h4-14,21H,15-16H2,1-3H3/t21-,28+/m0/s1.

What are the key properties of 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone?

1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone has a molecular weight of 521.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone is sourced from PubChem (CID 165001907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).