2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

C16H14Cl2FNOS — CID 46436682

IUPAC2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2FNOS/c1-9(10-3-5-11(22-2)6-4-10)20-16(21)12-7-15(19)14(18)8-13(12)17/h3-9H,1-2H3,(H,20,21)
InChIKeyBXPOHDTUHRHLEN-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.35
Rot. Bonds4

About 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 46436682) has the molecular formula C16H14Cl2FNOS and a molecular weight of 358.27 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
PubChem CID46436682
Molecular FormulaC16H14Cl2FNOS
Molecular Weight358.27 g/mol
Exact Mass357.02
IUPAC Name2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2FNOS/c1-9(10-3-5-11(22-2)6-4-10)20-16(21)12-7-15(19)14(18)8-13(12)17/h3-9H,1-2H3,(H,20,21)
InChIKeyBXPOHDTUHRHLEN-UHFFFAOYSA-N
XLogP5.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-fluoro-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 78811687
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
2,4-dichloro-5-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 18275060
2,4-dichloro-5-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 78810362
2-fluoro-5-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 62512005
2-chloro-5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 51247083
2-chloro-4,5-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 2970246
2,4-dichloro-5-fluoro-N-[1-(3-sulfamoylphenyl)ethyl]benzamide
CID 51213570
2-methyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 34483278
2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
CID 45147156
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (CID 46436682) is 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is CSc1ccc(C(C)NC(=O)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is BXPOHDTUHRHLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FNOS/c1-9(10-3-5-11(22-2)6-4-10)20-16(21)12-7-15(19)14(18)8-13(12)17/h3-9H,1-2H3,(H,20,21).
What are the key properties of 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 358.27 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 46436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).