N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

C22H18FNO2S2 — CID 59770523

IUPACN-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3CSc3cc(F)ccc32)c1
InChIInChI=1S/C22H18FNO2S2/c1-28(25,26)24-18-7-4-5-15(11-18)12-21-19-8-3-2-6-16(19)14-27-22-13-17(23)9-10-20(21)22/h2-13,24H,14H2,1H3/b21-12-
InChIKeyZBCFUUUJVUWAEQ-MTJSOVHGSA-N
MW411.52 g/mol
LogP5.39
Rot. Bonds3

About N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 59770523) has the molecular formula C22H18FNO2S2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID59770523
Molecular FormulaC22H18FNO2S2
Molecular Weight411.52 g/mol
Exact Mass411.08
IUPAC NameN-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3CSc3cc(F)ccc32)c1
InChIInChI=1S/C22H18FNO2S2/c1-28(25,26)24-18-7-4-5-15(11-18)12-21-19-8-3-2-6-16(19)14-27-22-13-17(23)9-10-20(21)22/h2-13,24H,14H2,1H3/b21-12-
InChIKeyZBCFUUUJVUWAEQ-MTJSOVHGSA-N
XLogP5.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 59770523) is N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3CSc3cc(F)ccc32)c1.
What is the InChIKey of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is ZBCFUUUJVUWAEQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H18FNO2S2/c1-28(25,26)24-18-7-4-5-15(11-18)12-21-19-8-3-2-6-16(19)14-27-22-13-17(23)9-10-20(21)22/h2-13,24H,14H2,1H3/b21-12-.
What are the key properties of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 411.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).