3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide

C16H14F3NO4S — CID 122422529

IUPAC3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1cc(C(N)=O)ccc1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c1-25(22,23)14-8-11(15(20)21)4-7-13(14)10-2-5-12(6-3-10)24-9-16(17,18)19/h2-8H,9H2,1H3,(H2,20,21)
InChIKeyZMZNHOVPKRPSPP-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.80
Rot. Bonds5

About 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide

3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide (PubChem CID 122422529) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
PubChem CID122422529
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1cc(C(N)=O)ccc1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c1-25(22,23)14-8-11(15(20)21)4-7-13(14)10-2-5-12(6-3-10)24-9-16(17,18)19/h2-8H,9H2,1H3,(H2,20,21)
InChIKeyZMZNHOVPKRPSPP-UHFFFAOYSA-N
XLogP2.80
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The IUPAC name of 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide (CID 122422529) is 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The canonical SMILES for 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide is CS(=O)(=O)c1cc(C(N)=O)ccc1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The InChIKey is ZMZNHOVPKRPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-25(22,23)14-8-11(15(20)21)4-7-13(14)10-2-5-12(6-3-10)24-9-16(17,18)19/h2-8H,9H2,1H3,(H2,20,21).
What are the key properties of 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide?
3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide has a molecular weight of 373.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 122422529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).