4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide

C16H14ClF2NO3S — CID 51150850

IUPAC4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide
SMILESCC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14ClF2NO3S/c1-9(10-4-6-13(18)14(19)7-10)20-16(21)11-3-5-12(17)15(8-11)24(2,22)23/h3-9H,1-2H3,(H,20,21)
InChIKeyIQVFNOPOBZAQNJ-UHFFFAOYSA-N
MW373.81 g/mol
LogP3.51
Rot. Bonds4

About 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide

4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide (PubChem CID 51150850) has the molecular formula C16H14ClF2NO3S and a molecular weight of 373.81 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide
PubChem CID51150850
Molecular FormulaC16H14ClF2NO3S
Molecular Weight373.81 g/mol
Exact Mass373.04
IUPAC Name4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide
SMILESCC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14ClF2NO3S/c1-9(10-4-6-13(18)14(19)7-10)20-16(21)11-3-5-12(17)15(8-11)24(2,22)23/h3-9H,1-2H3,(H,20,21)
InChIKeyIQVFNOPOBZAQNJ-UHFFFAOYSA-N
XLogP3.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 9451752
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
4-(difluoromethylsulfonyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]benzamide
CID 8795001
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide
CID 43697335
3-(dimethylsulfamoyl)-4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55792937
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
CID 55643084
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-fluorobenzamide
CID 63188927
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 30380701
4-chloro-N-(2,6-difluorophenyl)-3-methylsulfonylbenzamide
CID 51158895
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 92646861

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide (CID 51150850) is 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide is CC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide?
The InChIKey is IQVFNOPOBZAQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO3S/c1-9(10-4-6-13(18)14(19)7-10)20-16(21)11-3-5-12(17)15(8-11)24(2,22)23/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide?
4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide has a molecular weight of 373.81 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 51150850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).