4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide

C29H34N4O5S — CID 130282667

About 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide

4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide (PubChem CID 130282667) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide
• PubChem CID: 130282667
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide
• SMILES: Cc1cc(COc2ccc(S(=O)(=O)NC3(CC=O)CN(C(=O)CN4CCCCC4)C3)cc2)c2ccccc2n1
• InChI: InChI=1S/C29H34N4O5S/c1-22-17-23(26-7-3-4-8-27(26)30-22)19-38-24-9-11-25(12-10-24)39(36,37)31-29(13-16-34)20-33(21-29)28(35)18-32-14-5-2-6-15-32/h3-4,7-12,16-17,31H,2,5-6,13-15,18-21H2,1H3
• InChIKey: BOPAEJYDOWADGN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide?

The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide (CID 130282667) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide?

The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide is Cc1cc(COc2ccc(S(=O)(=O)NC3(CC=O)CN(C(=O)CN4CCCCC4)C3)cc2)c2ccccc2n1.

What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide?

The InChIKey is BOPAEJYDOWADGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-22-17-23(26-7-3-4-8-27(26)30-22)19-38-24-9-11-25(12-10-24)39(36,37)31-29(13-16-34)20-33(21-29)28(35)18-32-14-5-2-6-15-32/h3-4,7-12,16-17,31H,2,5-6,13-15,18-21H2,1H3.

What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide?

4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide has a molecular weight of 550.68 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylquinolin-4-yl)methoxy]-N-[3-(2-oxoethyl)-1-(2-piperidin-1-ylacetyl)azetidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 130282667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).