N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide

C23H20FNO4S — CID 59770066

IUPACN-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCOc1ccc2c(c1)COc1cc(F)ccc1/C2=C/c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H20FNO4S/c1-28-19-7-9-20-16(12-19)14-29-23-13-17(24)6-8-21(23)22(20)11-15-4-3-5-18(10-15)25-30(2,26)27/h3-13,25H,14H2,1-2H3/b22-11+
InChIKeyGXAZFESDPMGVDR-SSDVNMTOSA-N
MW425.48 g/mol
LogP4.69
Rot. Bonds4

About N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 59770066) has the molecular formula C23H20FNO4S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID59770066
Molecular FormulaC23H20FNO4S
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC NameN-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCOc1ccc2c(c1)COc1cc(F)ccc1/C2=C/c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H20FNO4S/c1-28-19-7-9-20-16(12-19)14-29-23-13-17(24)6-8-21(23)22(20)11-15-4-3-5-18(10-15)25-30(2,26)27/h3-13,25H,14H2,1-2H3/b22-11+
InChIKeyGXAZFESDPMGVDR-SSDVNMTOSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(Z)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770483
N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770061
N-[3-[(Z)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770188
N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride
CID 142906810
N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 72556948
N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide
CID 59770524
N-[3-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770330
N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837869
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
N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 59770156
N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59769912
N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 58613410

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 59770066) is N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide is COc1ccc2c(c1)COc1cc(F)ccc1/C2=C/c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is GXAZFESDPMGVDR-SSDVNMTOSA-N. The full InChI is InChI=1S/C23H20FNO4S/c1-28-19-7-9-20-16(12-19)14-29-23-13-17(24)6-8-21(23)22(20)11-15-4-3-5-18(10-15)25-30(2,26)27/h3-13,25H,14H2,1-2H3/b22-11+.
What are the key properties of N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 425.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).