N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide

C22H18ClNO3S — CID 76837869

IUPACN-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccccc3COc3c(Cl)cccc32)c1
InChIInChI=1S/C22H18ClNO3S/c1-28(25,26)24-17-8-4-6-15(12-17)13-20-18-9-3-2-7-16(18)14-27-22-19(20)10-5-11-21(22)23/h2-13,24H,14H2,1H3
InChIKeyOHEYTBULANGDIT-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.19
Rot. Bonds3

About N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 76837869) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID76837869
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC NameN-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccccc3COc3c(Cl)cccc32)c1
InChIInChI=1S/C22H18ClNO3S/c1-28(25,26)24-17-8-4-6-15(12-17)13-20-18-9-3-2-7-16(18)14-27-22-19(20)10-5-11-21(22)23/h2-13,24H,14H2,1H3
InChIKeyOHEYTBULANGDIT-UHFFFAOYSA-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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Related Compounds

N-[3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59769912
N-[3-[(Z)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770188
N-[3-[(Z)-[3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]phenyl]methanesulfonamide
CID 59770524
N-[3-[[(2R,4S)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 59770156
N-[3-[(Z)-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770305
N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770376
N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride
CID 142906810
N-[3-[(Z)-[6-(dimethylamino)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 58613410
N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837882
N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770066
N-[3-[(Z)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770483
N-[3-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 72556957

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 76837869) is N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C=C2c3ccccc3COc3c(Cl)cccc32)c1.
What is the InChIKey of N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is OHEYTBULANGDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-28(25,26)24-17-8-4-6-15(12-17)13-20-18-9-3-2-7-16(18)14-27-22-19(20)10-5-11-21(22)23/h2-13,24H,14H2,1H3.
What are the key properties of N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(4-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-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 76837869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).