2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide

C12H14F3NO4S — CID 139899244

IUPAC2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide
SMILESCOc1cc(C(C)C)c(S(=O)(=O)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C12H14F3NO4S/c1-6(2)7-4-9(20-3)8(11(16)17)5-10(7)21(18,19)12(13,14)15/h4-6H,1-3H3,(H2,16,17)
InChIKeyKJTRGNMZEFUPCX-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.21
Rot. Bonds4

About 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide

2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide (PubChem CID 139899244) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide
PubChem CID139899244
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide
SMILESCOc1cc(C(C)C)c(S(=O)(=O)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C12H14F3NO4S/c1-6(2)7-4-9(20-3)8(11(16)17)5-10(7)21(18,19)12(13,14)15/h4-6H,1-3H3,(H2,16,17)
InChIKeyKJTRGNMZEFUPCX-UHFFFAOYSA-N
XLogP2.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methoxy-5-sulfamoylbenzamide
CID 827160
3-[3,5-Bis(trifluoromethyl)phenyl]-2-methoxy-5-sulfamoylbenzamide
CID 23073718
2-Methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzoic acid
CID 53886439
2-Methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 68264531
3-Methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 122422467
3-Methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 122422529
3-Methylsulfonyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 122422567
3-Methylsulfonyl-4-phenyl-2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 143067307
2-Methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide;hydrochloride
CID 159463139
2-(Difluoromethoxy)-5-methylsulfonylbenzamide
CID 172840939
3-Methanesulfonyl-5-(trifluoromethoxy)benzamide
CID 175648713
3-(Difluoromethoxy)-5-methylsulfonylbenzamide
CID 175788790

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide (CID 139899244) is 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide is COc1cc(C(C)C)c(S(=O)(=O)C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide?
The InChIKey is KJTRGNMZEFUPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-6(2)7-4-9(20-3)8(11(16)17)5-10(7)21(18,19)12(13,14)15/h4-6H,1-3H3,(H2,16,17).
What are the key properties of 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide?
2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide has a molecular weight of 325.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-propan-2-yl-5-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 139899244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).