N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide

C23H17Cl2NO2S2 — CID 89250707

IUPACN-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H17Cl2NO2S2/c1-30(27,28)26-19-4-2-3-15(11-19)5-8-21-20-9-6-17(24)12-16(20)14-29-23-13-18(25)7-10-22(21)23/h2-7,9-13,26H,14H2,1H3
InChIKeyBWUMGOHFLUKOCS-UHFFFAOYSA-N
MW474.43 g/mol
LogP6.71
Rot. Bonds3

About N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide

N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide (PubChem CID 89250707) has the molecular formula C23H17Cl2NO2S2 and a molecular weight of 474.43 g/mol. Its IUPAC name is N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide
PubChem CID89250707
Molecular FormulaC23H17Cl2NO2S2
Molecular Weight474.43 g/mol
Exact Mass473.01
IUPAC NameN-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C=C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H17Cl2NO2S2/c1-30(27,28)26-19-4-2-3-15(11-19)5-8-21-20-9-6-17(24)12-16(20)14-29-23-13-18(25)7-10-22(21)23/h2-7,9-13,26H,14H2,1H3
InChIKeyBWUMGOHFLUKOCS-UHFFFAOYSA-N
XLogP6.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide (CID 89250707) is N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C=C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1.
What is the InChIKey of N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide?
The InChIKey is BWUMGOHFLUKOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO2S2/c1-30(27,28)26-19-4-2-3-15(11-19)5-8-21-20-9-6-17(24)12-16(20)14-29-23-13-18(25)7-10-22(21)23/h2-7,9-13,26H,14H2,1H3.
What are the key properties of N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide?
N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide has a molecular weight of 474.43 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 89250707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).