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

C23H21NO3S — CID 24851053

IUPACN-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
SMILESC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21NO3S/c1-16(17-9-7-10-19(14-17)24-28(2,25)26)23-20-11-4-3-8-18(20)15-27-22-13-6-5-12-21(22)23/h3-14,24H,15H2,1-2H3/b23-16+
InChIKeyLGTLOCBNEXITRB-XQNSMLJCSA-N
MW391.49 g/mol
LogP4.93
Rot. Bonds3

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

N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide (PubChem CID 24851053) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
PubChem CID24851053
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC NameN-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
SMILESC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21NO3S/c1-16(17-9-7-10-19(14-17)24-28(2,25)26)23-20-11-4-3-8-18(20)15-27-22-13-6-5-12-21(22)23/h3-14,24H,15H2,1-2H3/b23-16+
InChIKeyLGTLOCBNEXITRB-XQNSMLJCSA-N
XLogP4.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.93
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-[(1z)-1-(10-Methoxydibenzo[b,E]oxepin-11(6h)-Ylidene)propyl]phenyl}methanesulfonamide
CID 72710581
N-(1-Methoxy-6-m-tolyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 9952569
N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide
CID 9978625
N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 669037
N-(1-Methoxy-6-pentyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 10110007
N-(1-Hydroxymethyl-6-phenyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 10177869
N-(1-Methoxy-6-phenyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 10271193
N-[6-(3,5-Dimethyl-phenyl)-1-methoxy-6H-benzo[c]chromen-8-yl]-methanesulfonamide
CID 18188955
Ethanesulfonic acid (1-methoxy-6-phenyl-6H-benzo[c]chromen-8-yl)-amide
CID 10111302
N-(1-Ethoxy-6-phenyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 10157532
N-(6-Cyclohexyl-1-methoxy-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 10178295
N-[6-(3-Fluoro-phenyl)-1-methoxy-6H-benzo[c]chromen-8-yl]-methanesulfonamide
CID 10179031

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide (CID 24851053) is N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide is C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
The InChIKey is LGTLOCBNEXITRB-XQNSMLJCSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-16(17-9-7-10-19(14-17)24-28(2,25)26)23-20-11-4-3-8-18(20)15-27-22-13-6-5-12-21(22)23/h3-14,24H,15H2,1-2H3/b23-16+.
What are the key properties of N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide?
N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide has a molecular weight of 391.49 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 24851053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).