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

C23H18F3NO3S — CID 59770524

IUPACN-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3COc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C23H18F3NO3S/c1-31(28,29)27-18-7-4-5-15(11-18)12-21-19-8-3-2-6-16(19)14-30-22-13-17(23(24,25)26)9-10-20(21)22/h2-13,27H,14H2,1H3/b21-12-
InChIKeyXUDYSNGBBPWISX-MTJSOVHGSA-N
MW445.46 g/mol
LogP5.56
Rot. Bonds3

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

N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide (PubChem CID 59770524) has the molecular formula C23H18F3NO3S and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide
PubChem CID59770524
Molecular FormulaC23H18F3NO3S
Molecular Weight445.46 g/mol
Exact Mass445.10
IUPAC NameN-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3COc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C23H18F3NO3S/c1-31(28,29)27-18-7-4-5-15(11-18)12-21-19-8-3-2-6-16(19)14-30-22-13-17(23(24,25)26)9-10-20(21)22/h2-13,27H,14H2,1H3/b21-12-
InChIKeyXUDYSNGBBPWISX-MTJSOVHGSA-N
XLogP5.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.56
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-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide (CID 59770524) is N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3COc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide?
The InChIKey is XUDYSNGBBPWISX-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H18F3NO3S/c1-31(28,29)27-18-7-4-5-15(11-18)12-21-19-8-3-2-6-16(19)14-30-22-13-17(23(24,25)26)9-10-20(21)22/h2-13,27H,14H2,1H3/b21-12-.
What are the key properties of N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide?
N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide has a molecular weight of 445.46 g/mol, XLogP of 5.56, 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-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).