3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride

C16H15ClF3NO4S — CID 143067307

IUPAC3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
SMILESCS(=O)(=O)c1c(-c2ccccc2)ccc(C(N)=O)c1OCC(F)(F)F.Cl
InChIInChI=1S/C16H14F3NO4S.ClH/c1-25(22,23)14-11(10-5-3-2-4-6-10)7-8-12(15(20)21)13(14)24-9-16(17,18)19;/h2-8H,9H2,1H3,(H2,20,21);1H
InChIKeyXPGRVZTUECMHHL-UHFFFAOYSA-N
MW409.81 g/mol
LogP3.22
Rot. Bonds5

About 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride

3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride (PubChem CID 143067307) has the molecular formula C16H15ClF3NO4S and a molecular weight of 409.81 g/mol. Its IUPAC name is 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride.

Molecular Properties

Compound Name3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
PubChem CID143067307
Molecular FormulaC16H15ClF3NO4S
Molecular Weight409.81 g/mol
Exact Mass409.04
IUPAC Name3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
SMILESCS(=O)(=O)c1c(-c2ccccc2)ccc(C(N)=O)c1OCC(F)(F)F.Cl
InChIInChI=1S/C16H14F3NO4S.ClH/c1-25(22,23)14-11(10-5-3-2-4-6-10)7-8-12(15(20)21)13(14)24-9-16(17,18)19;/h2-8H,9H2,1H3,(H2,20,21);1H
InChIKeyXPGRVZTUECMHHL-UHFFFAOYSA-N
XLogP3.22
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
The IUPAC name of 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride (CID 143067307) is 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride.
What is the SMILES notation for 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
The canonical SMILES for 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride is CS(=O)(=O)c1c(-c2ccccc2)ccc(C(N)=O)c1OCC(F)(F)F.Cl.
What is the InChIKey of 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
The InChIKey is XPGRVZTUECMHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S.ClH/c1-25(22,23)14-11(10-5-3-2-4-6-10)7-8-12(15(20)21)13(14)24-9-16(17,18)19;/h2-8H,9H2,1H3,(H2,20,21);1H.
What are the key properties of 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride has a molecular weight of 409.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride is sourced from PubChem (CID 143067307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).