N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide

C12H11F6NO3S — CID 127504659

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO3S/c1-23(21,22)3-2-10(20)19-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyXRLQXBVMMODLFY-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.10
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide (PubChem CID 127504659) has the molecular formula C12H11F6NO3S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide
PubChem CID127504659
Molecular FormulaC12H11F6NO3S
Molecular Weight363.28 g/mol
Exact Mass363.04
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO3S/c1-23(21,22)3-2-10(20)19-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyXRLQXBVMMODLFY-UHFFFAOYSA-N
XLogP3.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 28557405
N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
CID 141085999
3-(4-methylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 110343225
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052
N-[3,5-bis(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 108795497
2-(4-acetamidophenyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 9207196
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108787887
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 9207191
N-[3,5-bis(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 5140330
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide (CID 127504659) is N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide?
The InChIKey is XRLQXBVMMODLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO3S/c1-23(21,22)3-2-10(20)19-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-6H,2-3H2,1H3,(H,19,20).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 127504659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).