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

C23H16Cl2F3NO2S2 — CID 71068202

IUPACN-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cccc(C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H16Cl2F3NO2S2/c24-16-4-6-19-15(10-16)12-32-22-11-17(25)5-7-20(22)21(19)9-14-2-1-3-18(8-14)29-33(30,31)13-23(26,27)28/h1-11,29H,12-13H2
InChIKeyZAGSAUAOXQTLEE-UHFFFAOYSA-N
MW530.42 g/mol
LogP7.49
Rot. Bonds4

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

N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 71068202) has the molecular formula C23H16Cl2F3NO2S2 and a molecular weight of 530.42 g/mol. Its IUPAC name is N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID71068202
Molecular FormulaC23H16Cl2F3NO2S2
Molecular Weight530.42 g/mol
Exact Mass529.00
IUPAC NameN-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cccc(C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H16Cl2F3NO2S2/c24-16-4-6-19-15(10-16)12-32-22-11-17(25)5-7-20(22)21(19)9-14-2-1-3-18(8-14)29-33(30,31)13-23(26,27)28/h1-11,29H,12-13H2
InChIKeyZAGSAUAOXQTLEE-UHFFFAOYSA-N
XLogP7.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 57.49
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-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide (CID 71068202) is N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1cccc(C=C2c3ccc(Cl)cc3CSc3cc(Cl)ccc32)c1.
What is the InChIKey of N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is ZAGSAUAOXQTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3NO2S2/c24-16-4-6-19-15(10-16)12-32-22-11-17(25)5-7-20(22)21(19)9-14-2-1-3-18(8-14)29-33(30,31)13-23(26,27)28/h1-11,29H,12-13H2.
What are the key properties of N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide?
N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 530.42 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,8-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 71068202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).