N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide

C23H24FN3O4S — CID 69299053

About N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide

N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide (PubChem CID 69299053) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide
• PubChem CID: 69299053
• Molecular Formula: C23H24FN3O4S
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cc1F
• InChI: InChI=1S/C23H24FN3O4S/c1-32(29,30)26-20-9-7-17(15-19(20)24)8-10-22(28)27-13-11-23(12-14-27)16-21(25-31-23)18-5-3-2-4-6-18/h2-10,15,26H,11-14,16H2,1H3/b10-8+
• InChIKey: KHXCNXTYJJUQSF-CSKARUKUSA-N
• XLogP: 3.40
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide (CID 69299053) is N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cc1F.

What is the InChIKey of N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide?

The InChIKey is KHXCNXTYJJUQSF-CSKARUKUSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-32(29,30)26-20-9-7-17(15-19(20)24)8-10-22(28)27-13-11-23(12-14-27)16-21(25-31-23)18-5-3-2-4-6-18/h2-10,15,26H,11-14,16H2,1H3/b10-8+.

What are the key properties of N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide?

N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 457.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[(E)-3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 69299053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).