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

C22H18ClNO2S2 — CID 76837882

IUPACN-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccc(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
InChIKeyUFXFJQIRGORDAY-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.91
Rot. Bonds3

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

N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 76837882) has the molecular formula C22H18ClNO2S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID76837882
Molecular FormulaC22H18ClNO2S2
Molecular Weight427.98 g/mol
Exact Mass427.05
IUPAC NameN-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C2c3ccc(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
InChIKeyUFXFJQIRGORDAY-UHFFFAOYSA-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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Related Compounds

N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide
CID 89250707
N-[3-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770330
N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
CID 76837851
4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide
CID 59770556
N-[3-[(4-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837869
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)-[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-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770061
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-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide
CID 59770264
methyl (2Z)-2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 59770086

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 76837882) is N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C=C2c3ccc(Cl)cc3CSc3ccccc32)c1.
What is the InChIKey of N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is UFXFJQIRGORDAY-UHFFFAOYSA-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.
What are the key properties of N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(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-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 76837882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).