1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide

C20H10Cl2F3NOS — CID 19164339

IUPAC1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1sc2ccc3ccccc3c2c1Cl
InChIInChI=1S/C20H10Cl2F3NOS/c21-13-7-6-11(20(23,24)25)9-14(13)26-19(27)18-17(22)16-12-4-2-1-3-10(12)5-8-15(16)28-18/h1-9H,(H,26,27)
InChIKeyXEDJKBQTOVMSCE-UHFFFAOYSA-N
MW440.27 g/mol
LogP7.63
Rot. Bonds2

About 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide

1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide (PubChem CID 19164339) has the molecular formula C20H10Cl2F3NOS and a molecular weight of 440.27 g/mol. Its IUPAC name is 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
PubChem CID19164339
Molecular FormulaC20H10Cl2F3NOS
Molecular Weight440.27 g/mol
Exact Mass438.98
IUPAC Name1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1sc2ccc3ccccc3c2c1Cl
InChIInChI=1S/C20H10Cl2F3NOS/c21-13-7-6-11(20(23,24)25)9-14(13)26-19(27)18-17(22)16-12-4-2-1-3-10(12)5-8-15(16)28-18/h1-9H,(H,26,27)
InChIKeyXEDJKBQTOVMSCE-UHFFFAOYSA-N
XLogP7.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.27
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500854
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide
CID 17015309
1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164342
1-chloro-N-(4-sulfamoylphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164356
3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987142
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108801094
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 7402973
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 5207442
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
CID 126129121
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxochromene-2-carboxamide
CID 17014479

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
The IUPAC name of 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide (CID 19164339) is 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide.
What is the SMILES notation for 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
The canonical SMILES for 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1sc2ccc3ccccc3c2c1Cl.
What is the InChIKey of 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
The InChIKey is XEDJKBQTOVMSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F3NOS/c21-13-7-6-11(20(23,24)25)9-14(13)26-19(27)18-17(22)16-12-4-2-1-3-10(12)5-8-15(16)28-18/h1-9H,(H,26,27).
What are the key properties of 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide has a molecular weight of 440.27 g/mol, XLogP of 7.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide is sourced from PubChem (CID 19164339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).