N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

C22H19NO3S2 — CID 59770376

IUPACN-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CS(=O)c3ccccc32)c1
InChIInChI=1S/C22H19NO3S2/c1-28(25,26)23-18-9-6-7-16(13-18)14-21-19-10-3-2-8-17(19)15-27(24)22-12-5-4-11-20(21)22/h2-14,23H,15H2,1H3/b21-14+
InChIKeyVUBRCXDXQDHJPN-KGENOOAVSA-N
MW409.53 g/mol
LogP4.27
Rot. Bonds3

About N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 59770376) has the molecular formula C22H19NO3S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID59770376
Molecular FormulaC22H19NO3S2
Molecular Weight409.53 g/mol
Exact Mass409.08
IUPAC NameN-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CS(=O)c3ccccc32)c1
InChIInChI=1S/C22H19NO3S2/c1-28(25,26)23-18-9-6-7-16(13-18)14-21-19-10-3-2-8-17(19)15-27(24)22-12-5-4-11-20(21)22/h2-14,23H,15H2,1H3/b21-14+
InChIKeyVUBRCXDXQDHJPN-KGENOOAVSA-N
XLogP4.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.27
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)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 59770376) is N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CS(=O)c3ccccc32)c1.
What is the InChIKey of N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is VUBRCXDXQDHJPN-KGENOOAVSA-N. The full InChI is InChI=1S/C22H19NO3S2/c1-28(25,26)23-18-9-6-7-16(13-18)14-21-19-10-3-2-8-17(19)15-27(24)22-12-5-4-11-20(21)22/h2-14,23H,15H2,1H3/b21-14+.
What are the key properties of N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 409.53 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).