N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide

C29H32FN3O5S — CID 46116829

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 46116829) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide
• PubChem CID: 46116829
• Molecular Formula: C29H32FN3O5S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.20
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide
• SMILES: CCOc1ccc(-n2c(C(CC)N(CCCOC)S(=O)(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H32FN3O5S/c1-4-27(32(19-8-20-37-3)39(35,36)24-17-11-21(30)12-18-24)28-31-26-10-7-6-9-25(26)29(34)33(28)22-13-15-23(16-14-22)38-5-2/h6-7,9-18,27H,4-5,8,19-20H2,1-3H3
• InChIKey: KMKUYEZVVRSLQO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide (CID 46116829) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide.

What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide?

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide is CCOc1ccc(-n2c(C(CC)N(CCCOC)S(=O)(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide?

The InChIKey is KMKUYEZVVRSLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-4-27(32(19-8-20-37-3)39(35,36)24-17-11-21(30)12-18-24)28-31-26-10-7-6-9-25(26)29(34)33(28)22-13-15-23(16-14-22)38-5-2/h6-7,9-18,27H,4-5,8,19-20H2,1-3H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 553.66 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 46116829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).