N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide

C16H14Cl2FNO3S — CID 51150883

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
SMILESCC(NC(=O)c1ccccc1S(C)(=O)=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2FNO3S/c1-9(11-7-14(19)13(18)8-12(11)17)20-16(21)10-5-3-4-6-15(10)24(2,22)23/h3-9H,1-2H3,(H,20,21)
InChIKeyXLUSYHSXXZOSFQ-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.03
Rot. Bonds4

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide (PubChem CID 51150883) has the molecular formula C16H14Cl2FNO3S and a molecular weight of 390.26 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
PubChem CID51150883
Molecular FormulaC16H14Cl2FNO3S
Molecular Weight390.26 g/mol
Exact Mass389.01
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
SMILESCC(NC(=O)c1ccccc1S(C)(=O)=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2FNO3S/c1-9(11-7-14(19)13(18)8-12(11)17)20-16(21)10-5-3-4-6-15(10)24(2,22)23/h3-9H,1-2H3,(H,20,21)
InChIKeyXLUSYHSXXZOSFQ-UHFFFAOYSA-N
XLogP4.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 112764226
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylfuran-2-carboxamide
CID 112764235
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
CID 112819236
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55910328
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 51150886
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
2-methylsulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 24688126
2-methylsulfonyl-N-pentan-3-ylbenzamide
CID 16625808
2-chloro-N-[(1R)-1-(2-chloro-4,5-diethoxyphenyl)ethyl]benzamide
CID 1008423
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 25440796
1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide
CID 112834271
2,4-dichloro-5-fluoro-N-[1-(3-sulfamoylphenyl)ethyl]benzamide
CID 51213570

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide (CID 51150883) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide is CC(NC(=O)c1ccccc1S(C)(=O)=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide?
The InChIKey is XLUSYHSXXZOSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FNO3S/c1-9(11-7-14(19)13(18)8-12(11)17)20-16(21)10-5-3-4-6-15(10)24(2,22)23/h3-9H,1-2H3,(H,20,21).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide has a molecular weight of 390.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 51150883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).