3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide

C12H16F3NO3S — CID 56532305

IUPAC3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9(2)7-8-20(17,18)16-10-5-3-4-6-11(10)19-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyWDEUURABVCMKFK-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.37
Rot. Bonds6

About 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide

3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide (PubChem CID 56532305) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide
PubChem CID56532305
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC Name3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9(2)7-8-20(17,18)16-10-5-3-4-6-11(10)19-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyWDEUURABVCMKFK-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenoxy)-N-[2-(trifluoromethoxy)phenyl]ethanesulfonamide
CID 90518656
N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723037
N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723035
4-ethyl-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 3503977
2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63821952
N-[2-[1-(ethylamino)ethyl]phenyl]-3-methylbutane-1-sulfonamide
CID 63856595
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
3-methyl-N-[2-(N-methylanilino)phenyl]butane-1-sulfonamide
CID 56573435
N-iodo-2-(trifluoromethoxy)aniline
CID 145093219
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
(E)-2-phenyl-N-[2-(trifluoromethoxy)phenyl]ethenesulfonamide
CID 25335043
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide?
The IUPAC name of 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide (CID 56532305) is 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide?
The canonical SMILES for 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide?
The InChIKey is WDEUURABVCMKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-9(2)7-8-20(17,18)16-10-5-3-4-6-11(10)19-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide?
3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide has a molecular weight of 311.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 56532305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).