N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide

C25H25NO4S — CID 72710581

IUPACN-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide
SMILESCC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-
InChIKeyPHIKAOOZNGLKDI-QQTULTPQSA-N
MW435.55 g/mol
LogP5.33
Rot. Bonds5

About N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide

N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide (PubChem CID 72710581) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide
PubChem CID72710581
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC NameN-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide
SMILESCC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-
InChIKeyPHIKAOOZNGLKDI-QQTULTPQSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[(1E)-1-(6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]phenyl]methanesulfonamide
CID 24851053
N-(1-Methoxy-6-pentyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 10110007
N-[1-Methoxy-6-(4-phenoxy-phenyl)-6H-benzo[c]chromen-8-yl]-methanesulfonamide
CID 10162430
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-(1-Difluoromethoxy-6-phenyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 12085089
N-[6-(3,5-Dimethyl-phenyl)-1-methoxy-6H-benzo[c]chromen-8-yl]-methanesulfonamide
CID 18188955
N-[1-Methoxy-6-(3-phenoxy-phenyl)-6H-benzo[c]chromen-8-yl]-methanesulfonamide
CID 18504012
N-(1-Hydroxy-6-phenyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 21136439
Ethanesulfonic acid (1-methoxy-6-phenyl-6H-benzo[c]chromen-8-yl)-amide
CID 10111302

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide (CID 72710581) is N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide is CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide?
The InChIKey is PHIKAOOZNGLKDI-QQTULTPQSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-.
What are the key properties of N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide?
N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1Z)-1-(10-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 72710581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).