N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

C22H17Cl2NO2S2 — CID 58613376

IUPACN-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CSc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C22H17Cl2NO2S2/c1-29(26,27)25-17-7-4-5-14(9-17)10-19-18-8-3-2-6-15(18)13-28-22-20(19)11-16(23)12-21(22)24/h2-12,25H,13H2,1H3/b19-10+
InChIKeyLECLSPSPKJGDHH-VXLYETTFSA-N
MW462.42 g/mol
LogP6.56
Rot. Bonds3

About N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 58613376) has the molecular formula C22H17Cl2NO2S2 and a molecular weight of 462.42 g/mol. Its IUPAC name is N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID58613376
Molecular FormulaC22H17Cl2NO2S2
Molecular Weight462.42 g/mol
Exact Mass461.01
IUPAC NameN-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CSc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C22H17Cl2NO2S2/c1-29(26,27)25-17-7-4-5-14(9-17)10-19-18-8-3-2-6-15(18)13-28-22-20(19)11-16(23)12-21(22)24/h2-12,25H,13H2,1H3/b19-10+
InChIKeyLECLSPSPKJGDHH-VXLYETTFSA-N
XLogP6.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 56.56
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)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide (CID 58613376) is N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2\c3ccccc3CSc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is LECLSPSPKJGDHH-VXLYETTFSA-N. The full InChI is InChI=1S/C22H17Cl2NO2S2/c1-29(26,27)25-17-7-4-5-14(9-17)10-19-18-8-3-2-6-15(18)13-28-22-20(19)11-16(23)12-21(22)24/h2-12,25H,13H2,1H3/b19-10+.
What are the key properties of N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 462.42 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(2,4-dichloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58613376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).