N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

C22H18ClNO2S2 — CID 58613429

IUPACN-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccc(Cl)cc3CSc3ccccc32)c1
InChIInChI=1S/C22H18ClNO2S2/c1-28(25,26)24-18-6-4-5-15(11-18)12-21-19-10-9-17(23)13-16(19)14-27-22-8-3-2-7-20(21)22/h2-13,24H,14H2,1H3/b21-12+
InChIKeyUFXFJQIRGORDAY-CIAFOILYSA-N
MW427.98 g/mol
LogP5.91
Rot. Bonds3

About N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 58613429) has the molecular formula C22H18ClNO2S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID58613429
Molecular FormulaC22H18ClNO2S2
Molecular Weight427.98 g/mol
Exact Mass427.05
IUPAC NameN-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccc(Cl)cc3CSc3ccccc32)c1
InChIInChI=1S/C22H18ClNO2S2/c1-28(25,26)24-18-6-4-5-15(11-18)12-21-19-10-9-17(23)13-16(19)14-27-22-8-3-2-7-20(21)22/h2-13,24H,14H2,1H3/b21-12+
InChIKeyUFXFJQIRGORDAY-CIAFOILYSA-N
XLogP5.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.91
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)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 58613429) is N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2\c3ccc(Cl)cc3CSc3ccccc32)c1.
What is the InChIKey of N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is UFXFJQIRGORDAY-CIAFOILYSA-N. The full InChI is InChI=1S/C22H18ClNO2S2/c1-28(25,26)24-18-6-4-5-15(11-18)12-21-19-10-9-17(23)13-16(19)14-27-22-8-3-2-7-20(21)22/h2-13,24H,14H2,1H3/b21-12+.
What are the key properties of N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 427.98 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58613429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).