N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide

C23H19ClFNO3S — CID 76837871

IUPACN-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide
SMILESCC(=C1c2ccc(Cl)cc2COc2ccccc21)c1cc(F)cc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H19ClFNO3S/c1-14(15-10-18(25)12-19(11-15)26-30(2,27)28)23-20-8-7-17(24)9-16(20)13-29-22-6-4-3-5-21(22)23/h3-12,26H,13H2,1-2H3
InChIKeyLECVAEZHIRFIIN-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.72
Rot. Bonds3

About N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide

N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide (PubChem CID 76837871) has the molecular formula C23H19ClFNO3S and a molecular weight of 443.93 g/mol. Its IUPAC name is N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide
PubChem CID76837871
Molecular FormulaC23H19ClFNO3S
Molecular Weight443.93 g/mol
Exact Mass443.08
IUPAC NameN-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide
SMILESCC(=C1c2ccc(Cl)cc2COc2ccccc21)c1cc(F)cc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H19ClFNO3S/c1-14(15-10-18(25)12-19(11-15)26-30(2,27)28)23-20-8-7-17(24)9-16(20)13-29-22-6-4-3-5-21(22)23/h3-12,26H,13H2,1-2H3
InChIKeyLECVAEZHIRFIIN-UHFFFAOYSA-N
XLogP5.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(3-butoxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
CID 72557024
N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide
CID 10434442
8-chloro-11-methylidene-6H-benzo[c][1]benzoxepine
CID 142258026
N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride
CID 24759978
N-[3-[(Z)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770188
3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
CID 160634702
N-[3-[2-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]phenyl]methanesulfonamide
CID 59770130
N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59769912
N-[3-[1-(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]phenyl]methanesulfonamide
CID 70996855
3-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 151240600
methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate
CID 71020451
N-(3-oxo-1H-2-benzofuran-5-yl)methanesulfonamide
CID 738096

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide (CID 76837871) is N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide is CC(=C1c2ccc(Cl)cc2COc2ccccc21)c1cc(F)cc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide?
The InChIKey is LECVAEZHIRFIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3S/c1-14(15-10-18(25)12-19(11-15)26-30(2,27)28)23-20-8-7-17(24)9-16(20)13-29-22-6-4-3-5-21(22)23/h3-12,26H,13H2,1-2H3.
What are the key properties of N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide?
N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide has a molecular weight of 443.93 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]-5-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 76837871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).