3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide

C12H15F3N2O3S — CID 71846750

IUPAC3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide
SMILESCC(C)C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C12H15F3N2O3S/c1-7(2)10(11(16)18)17-8-3-5-9(6-4-8)21(19,20)12(13,14)15/h3-7,10,17H,1-2H3,(H2,16,18)
InChIKeyOOYRKILWBKISNI-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.90
Rot. Bonds5

About 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide

3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide (PubChem CID 71846750) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide
PubChem CID71846750
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide
SMILESCC(C)C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C12H15F3N2O3S/c1-7(2)10(11(16)18)17-8-3-5-9(6-4-8)21(19,20)12(13,14)15/h3-7,10,17H,1-2H3,(H2,16,18)
InChIKeyOOYRKILWBKISNI-UHFFFAOYSA-N
XLogP1.90
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(dimethylsulfamoyl)anilino]-3-methylbutanamide
CID 106345924
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
CID 61247174
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 106345572
2-amino-5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]benzamide
CID 114176569
N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365534
2-[4-(methylsulfamoyl)anilino]propanamide
CID 43545637
2-[(4-hydroxyphenyl)sulfonylamino]-3-methylbutanamide
CID 106346489

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide?
The IUPAC name of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide (CID 71846750) is 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide is CC(C)C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(N)=O.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide?
The InChIKey is OOYRKILWBKISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-7(2)10(11(16)18)17-8-3-5-9(6-4-8)21(19,20)12(13,14)15/h3-7,10,17H,1-2H3,(H2,16,18).
What are the key properties of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide?
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide has a molecular weight of 324.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide is sourced from PubChem (CID 71846750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).