N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide

C22H18ClNO3S — CID 59769912

IUPACN-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1
InChIInChI=1S/C22H18ClNO3S/c1-28(25,26)24-16-7-4-6-15(12-16)13-19-17-9-5-10-21(23)20(17)14-27-22-11-3-2-8-18(19)22/h2-13,24H,14H2,1H3/b19-13+
InChIKeyOAVKQZCQDGEHCI-CPNJWEJPSA-N
MW411.91 g/mol
LogP5.19
Rot. Bonds3

About N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 59769912) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID59769912
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC NameN-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1
InChIInChI=1S/C22H18ClNO3S/c1-28(25,26)24-16-7-4-6-15(12-16)13-19-17-9-5-10-21(23)20(17)14-27-22-11-3-2-8-18(19)22/h2-13,24H,14H2,1H3/b19-13+
InChIKeyOAVKQZCQDGEHCI-CPNJWEJPSA-N
XLogP5.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.19
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-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 59769912) is N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1.
What is the InChIKey of N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is OAVKQZCQDGEHCI-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-28(25,26)24-16-7-4-6-15(12-16)13-19-17-9-5-10-21(23)20(17)14-27-22-11-3-2-8-18(19)22/h2-13,24H,14H2,1H3/b19-13+.
What are the key properties of N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 411.91 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59769912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).