2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide

C13H14F3NO4S — CID 167907655

IUPAC2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)C1(COc2ccc(C(F)(F)F)cc2C(N)=O)CC1
InChIInChI=1S/C13H14F3NO4S/c1-22(19,20)12(4-5-12)7-21-10-3-2-8(13(14,15)16)6-9(10)11(17)18/h2-3,6H,4-5,7H2,1H3,(H2,17,18)
InChIKeyQTVOKAWRFWYHAB-UHFFFAOYSA-N
MW337.32 g/mol
LogP1.76
Rot. Bonds5

About 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide

2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 167907655) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide
PubChem CID167907655
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)C1(COc2ccc(C(F)(F)F)cc2C(N)=O)CC1
InChIInChI=1S/C13H14F3NO4S/c1-22(19,20)12(4-5-12)7-21-10-3-2-8(13(14,15)16)6-9(10)11(17)18/h2-3,6H,4-5,7H2,1H3,(H2,17,18)
InChIKeyQTVOKAWRFWYHAB-UHFFFAOYSA-N
XLogP1.76
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 167854652
2-(3,3-dimethyl-2-oxobutoxy)-5-(trifluoromethyl)benzamide
CID 67303889
2-[[3-(1H-indol-2-yl)oxetan-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 151637535
2-(pyrazin-2-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 67303390
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
2-[[(3R)-piperidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 67303342
2-[[(3S)-morpholin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68717489
2-(4-aminocyclohexyl)oxy-5-(trifluoromethyl)benzamide
CID 62808321
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 87348036
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide (CID 167907655) is 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide is CS(=O)(=O)C1(COc2ccc(C(F)(F)F)cc2C(N)=O)CC1.
What is the InChIKey of 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is QTVOKAWRFWYHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-22(19,20)12(4-5-12)7-21-10-3-2-8(13(14,15)16)6-9(10)11(17)18/h2-3,6H,4-5,7H2,1H3,(H2,17,18).
What are the key properties of 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide?
2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 337.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylcyclopropyl)methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167907655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).