4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide

C16H16ClFN2OS — CID 23439416

IUPAC4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(Sc2ccc(N)c(Cl)c2F)cc1
InChIInChI=1S/C16H16ClFN2OS/c1-3-20(2)16(21)10-4-6-11(7-5-10)22-13-9-8-12(19)14(17)15(13)18/h4-9H,3,19H2,1-2H3
InChIKeyOBRGMJYDVWIIPY-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.30
Rot. Bonds4

About 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide

4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide (PubChem CID 23439416) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide
PubChem CID23439416
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(Sc2ccc(N)c(Cl)c2F)cc1
InChIInChI=1S/C16H16ClFN2OS/c1-3-20(2)16(21)10-4-6-11(7-5-10)22-13-9-8-12(19)14(17)15(13)18/h4-9H,3,19H2,1-2H3
InChIKeyOBRGMJYDVWIIPY-UHFFFAOYSA-N
XLogP4.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-chlorophenyl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 47080184
4-[(4-Aminophenyl)sulfonyl]-N,N-diethylbenzamide
CID 23276225
4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfanyl-N,N-dimethylbenzamide
CID 57327361
4-(4-aminophenyl)sulfanyl-N,N-dimethylbenzamide
CID 137364510
[3-Chloro-4-[(2-fluorobenzoyl)amino]phenyl]thiocyanate
CID 803942
2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide
CID 22287218
4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide
CID 22287228
4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethyl-N-methylbenzamide
CID 23439402
2-Chloro-3-fluoro-4-[4-(N-ethylcarbamoyl)phenylsulphanyl]nitrobenzene
CID 23439406
2-Chloro-3-fluoro-4-[4-(N-methyl-N-ethylcarbamoyl)phenylsulphanyl]nitrobenzene
CID 23439408
2-Chloro-3-fluoro-4-[4-(N-ethylcarbamoyl)phenylsulphanyl]aniline
CID 23439417
4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide
CID 23439438

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide (CID 23439416) is 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(Sc2ccc(N)c(Cl)c2F)cc1.
What is the InChIKey of 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide?
The InChIKey is OBRGMJYDVWIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c1-3-20(2)16(21)10-4-6-11(7-5-10)22-13-9-8-12(19)14(17)15(13)18/h4-9H,3,19H2,1-2H3.
What are the key properties of 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide?
4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide has a molecular weight of 338.84 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chloro-2-fluorophenyl)sulfanyl-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 23439416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).