N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride

C21H15ClFNO3S — CID 142906810

IUPACN-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride
SMILESO=S(=O)(Cl)Nc1cccc(/C=C2/c3ccccc3COc3cc(F)ccc32)c1
InChIInChI=1S/C21H15ClFNO3S/c22-28(25,26)24-17-6-3-4-14(10-17)11-20-18-7-2-1-5-15(18)13-27-21-12-16(23)8-9-19(20)21/h1-12,24H,13H2/b20-11-
InChIKeyIUVLUCDYWVPDNA-JAIQZWGSSA-N
MW415.87 g/mol
LogP5.20
Rot. Bonds3

About N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride

N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride (PubChem CID 142906810) has the molecular formula C21H15ClFNO3S and a molecular weight of 415.87 g/mol. Its IUPAC name is N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride.

Molecular Properties

Compound NameN-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride
PubChem CID142906810
Molecular FormulaC21H15ClFNO3S
Molecular Weight415.87 g/mol
Exact Mass415.04
IUPAC NameN-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride
SMILESO=S(=O)(Cl)Nc1cccc(/C=C2/c3ccccc3COc3cc(F)ccc32)c1
InChIInChI=1S/C21H15ClFNO3S/c22-28(25,26)24-17-6-3-4-14(10-17)11-20-18-7-2-1-5-15(18)13-27-21-12-16(23)8-9-19(20)21/h1-12,24H,13H2/b20-11-
InChIKeyIUVLUCDYWVPDNA-JAIQZWGSSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride?
The IUPAC name of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride (CID 142906810) is N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride.
What is the SMILES notation for N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride?
The canonical SMILES for N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride is O=S(=O)(Cl)Nc1cccc(/C=C2/c3ccccc3COc3cc(F)ccc32)c1.
What is the InChIKey of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride?
The InChIKey is IUVLUCDYWVPDNA-JAIQZWGSSA-N. The full InChI is InChI=1S/C21H15ClFNO3S/c22-28(25,26)24-17-6-3-4-14(10-17)11-20-18-7-2-1-5-15(18)13-27-21-12-16(23)8-9-19(20)21/h1-12,24H,13H2/b20-11-.
What are the key properties of N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride?
N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride has a molecular weight of 415.87 g/mol, XLogP of 5.20, 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]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride is sourced from PubChem (CID 142906810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).