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

IUPACN-[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
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cc1F
InChIInChI=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+
InChIKeyKHXCNXTYJJUQSF-CSKARUKUSA-N
MW457.53 g/mol
LogP3.40
Rot. Bonds5

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 NameN-[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 CID69299053
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC NameN-[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
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cc1F
InChIInChI=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+
InChIKeyKHXCNXTYJJUQSF-CSKARUKUSA-N
XLogP3.40
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).