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

C28H34N4O5S — CID 130283002

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

N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide (PubChem CID 130283002) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide
• PubChem CID: 130283002
• Molecular Formula: C28H34N4O5S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide
• SMILES: Cc1cc(COc2ccc(S(=O)(=O)NC3(CC=O)CN(C(=O)C(C)(C)N(C)C)C3)cc2)c2ccccc2n1
• InChI: InChI=1S/C28H34N4O5S/c1-20-16-21(24-8-6-7-9-25(24)29-20)17-37-22-10-12-23(13-11-22)38(35,36)30-28(14-15-33)18-32(19-28)26(34)27(2,3)31(4)5/h6-13,15-16,30H,14,17-19H2,1-5H3
• InChIKey: ZSARSSNQXDTNEU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.91
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 N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide?

The IUPAC name of N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide (CID 130283002) is N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide.

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

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

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

The InChIKey is ZSARSSNQXDTNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-20-16-21(24-8-6-7-9-25(24)29-20)17-37-22-10-12-23(13-11-22)38(35,36)30-28(14-15-33)18-32(19-28)26(34)27(2,3)31(4)5/h6-13,15-16,30H,14,17-19H2,1-5H3.

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

N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide is sourced from PubChem (CID 130283002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).