2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide

C27H33FN4O6S — CID 137359546

About 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide

2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide (PubChem CID 137359546) has the molecular formula C27H33FN4O6S and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide
• PubChem CID: 137359546
• Molecular Formula: C27H33FN4O6S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide
• SMILES: CCS(=O)(=O)C(C)(CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3F)ccc2c1=O)C(=O)NO
• InChI: InChI=1S/C27H33FN4O6S/c1-3-39(36,37)27(2,26(34)30-35)9-11-32-18-29-24-17-20(5-7-22(24)25(32)33)21-6-4-19(16-23(21)28)8-10-31-12-14-38-15-13-31/h4-7,16-18,35H,3,8-15H2,1-2H3,(H,30,34)
• InChIKey: XGACPWKVRJCISE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide?

The IUPAC name of 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide (CID 137359546) is 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide.

What is the SMILES notation for 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide?

The canonical SMILES for 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide is CCS(=O)(=O)C(C)(CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3F)ccc2c1=O)C(=O)NO.

What is the InChIKey of 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide?

The InChIKey is XGACPWKVRJCISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O6S/c1-3-39(36,37)27(2,26(34)30-35)9-11-32-18-29-24-17-20(5-7-22(24)25(32)33)21-6-4-19(16-23(21)28)8-10-31-12-14-38-15-13-31/h4-7,16-18,35H,3,8-15H2,1-2H3,(H,30,34).

What are the key properties of 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide?

2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide has a molecular weight of 560.65 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide is sourced from PubChem (CID 137359546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).