4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

C16H12ClF4NO3S — CID 122422583

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H12ClF4NO3S/c1-8-5-11(15(23)22-26(2,24)25)14(18)7-10(8)9-3-4-12(13(17)6-9)16(19,20)21/h3-7H,1-2H3,(H,22,23)
InChIKeyZUEHXJNRCMTZCX-UHFFFAOYSA-N
MW409.79 g/mol
LogP4.16
Rot. Bonds3

About 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (PubChem CID 122422583) has the molecular formula C16H12ClF4NO3S and a molecular weight of 409.79 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
PubChem CID122422583
Molecular FormulaC16H12ClF4NO3S
Molecular Weight409.79 g/mol
Exact Mass409.02
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H12ClF4NO3S/c1-8-5-11(15(23)22-26(2,24)25)14(18)7-10(8)9-3-4-12(13(17)6-9)16(19,20)21/h3-7H,1-2H3,(H,22,23)
InChIKeyZUEHXJNRCMTZCX-UHFFFAOYSA-N
XLogP4.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (CID 122422583) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The InChIKey is ZUEHXJNRCMTZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO3S/c1-8-5-11(15(23)22-26(2,24)25)14(18)7-10(8)9-3-4-12(13(17)6-9)16(19,20)21/h3-7H,1-2H3,(H,22,23).
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide has a molecular weight of 409.79 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).