N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide

C22H19FN2O2S — CID 59770518

IUPACN-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3ncccc32)c1
InChIInChI=1S/C22H19FN2O2S/c1-28(26,27)25-18-5-2-4-15(12-18)13-21-19-9-8-17(23)14-16(19)7-10-22-20(21)6-3-11-24-22/h2-6,8-9,11-14,25H,7,10H2,1H3/b21-13-
InChIKeyBTRMWFDTODLFAC-BKUYFWCQSA-N
MW394.47 g/mol
LogP4.28
Rot. Bonds3

About N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 59770518) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID59770518
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC NameN-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3ncccc32)c1
InChIInChI=1S/C22H19FN2O2S/c1-28(26,27)25-18-5-2-4-15(12-18)13-21-19-9-8-17(23)14-16(19)7-10-22-20(21)6-3-11-24-22/h2-6,8-9,11-14,25H,7,10H2,1H3/b21-13-
InChIKeyBTRMWFDTODLFAC-BKUYFWCQSA-N
XLogP4.28
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide (CID 59770518) is N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3ncccc32)c1.
What is the InChIKey of N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is BTRMWFDTODLFAC-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-28(26,27)25-18-5-2-4-15(12-18)13-21-19-9-8-17(23)14-16(19)7-10-22-20(21)6-3-11-24-22/h2-6,8-9,11-14,25H,7,10H2,1H3/b21-13-.
What are the key properties of N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 394.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-(13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).