N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

C11H11ClF3NO3S — CID 142910283

IUPACN-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)C(=O)c1cc(NS(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3NO3S/c1-6(2)10(17)8-5-7(3-4-9(8)12)16-20(18,19)11(13,14)15/h3-6,16H,1-2H3
InChIKeyUZEIZZCOSCMXGH-UHFFFAOYSA-N
MW329.73 g/mol
LogP3.44
Rot. Bonds4

About N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 142910283) has the molecular formula C11H11ClF3NO3S and a molecular weight of 329.73 g/mol. Its IUPAC name is N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID142910283
Molecular FormulaC11H11ClF3NO3S
Molecular Weight329.73 g/mol
Exact Mass329.01
IUPAC NameN-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)C(=O)c1cc(NS(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3NO3S/c1-6(2)10(17)8-5-7(3-4-9(8)12)16-20(18,19)11(13,14)15/h3-6,16H,1-2H3
InChIKeyUZEIZZCOSCMXGH-UHFFFAOYSA-N
XLogP3.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61454443
2-chloro-5-(methanesulfonamido)-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100568601
2-chloro-5-(sulfoamino)benzoic acid
CID 169095231
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
2-chloro-5-(2-methoxypropylsulfonylamino)benzoic acid
CID 136537758
2-chloro-5-(methanesulfonamido)-N-[(2R)-pentan-2-yl]benzamide
CID 30397362
N-(4-aminophenyl)-1,1,1-trifluoromethanesulfonamide
CID 43602626
2-[4-(benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid
CID 159908819
5-(tert-butylsulfonylamino)-2-(trifluoromethyl)benzamide
CID 175090793
N-(3,4-dichlorophenyl)propane-2-sulfonamide
CID 62999267

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 142910283) is N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is CC(C)C(=O)c1cc(NS(=O)(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UZEIZZCOSCMXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3S/c1-6(2)10(17)8-5-7(3-4-9(8)12)16-20(18,19)11(13,14)15/h3-6,16H,1-2H3.
What are the key properties of N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 329.73 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 142910283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).