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

C24H16Cl2F3NO2S2 — CID 89250739

IUPACN-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cccc(C=C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1
InChIInChI=1S/C24H16Cl2F3NO2S2/c25-17-5-8-20-16(11-17)13-33-23-12-18(26)6-9-22(23)21(20)7-4-15-2-1-3-19(10-15)30-34(31,32)14-24(27,28)29/h1-6,8-12,30H,13-14H2
InChIKeyMRAOSANCJMQIRH-UHFFFAOYSA-N
MW542.43 g/mol
LogP7.65
Rot. Bonds4

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

N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 89250739) has the molecular formula C24H16Cl2F3NO2S2 and a molecular weight of 542.43 g/mol. Its IUPAC name is N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID89250739
Molecular FormulaC24H16Cl2F3NO2S2
Molecular Weight542.43 g/mol
Exact Mass541.00
IUPAC NameN-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cccc(C=C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1
InChIInChI=1S/C24H16Cl2F3NO2S2/c25-17-5-8-20-16(11-17)13-33-23-12-18(26)6-9-22(23)21(20)7-4-15-2-1-3-19(10-15)30-34(31,32)14-24(27,28)29/h1-6,8-12,30H,13-14H2
InChIKeyMRAOSANCJMQIRH-UHFFFAOYSA-N
XLogP7.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 57.65
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]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide (CID 89250739) is N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)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]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is MRAOSANCJMQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3NO2S2/c25-17-5-8-20-16(11-17)13-33-23-12-18(26)6-9-22(23)21(20)7-4-15-2-1-3-19(10-15)30-34(31,32)14-24(27,28)29/h1-6,8-12,30H,13-14H2.
What are the key properties of N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide?
N-[3-[2-(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethenyl]phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 542.43 g/mol, XLogP of 7.65, 4 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]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 89250739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).