4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide

C12H15F4NO3S — CID 119051416

IUPAC4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide
SMILESCOc1cc(C)c(NS(=O)(=O)CCCC(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NO3S/c1-8-6-11(20-2)9(13)7-10(8)17-21(18,19)5-3-4-12(14,15)16/h6-7,17H,3-5H2,1-2H3
InChIKeyGXPVENKNXIDXMW-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.23
Rot. Bonds6

About 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide (PubChem CID 119051416) has the molecular formula C12H15F4NO3S and a molecular weight of 329.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide
PubChem CID119051416
Molecular FormulaC12H15F4NO3S
Molecular Weight329.32 g/mol
Exact Mass329.07
IUPAC Name4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide
SMILESCOc1cc(C)c(NS(=O)(=O)CCCC(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NO3S/c1-8-6-11(20-2)9(13)7-10(8)17-21(18,19)5-3-4-12(14,15)16/h6-7,17H,3-5H2,1-2H3
InChIKeyGXPVENKNXIDXMW-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
CID 106954586
N-(2-methoxy-4,5-dimethylphenyl)propane-1-sulfonamide
CID 110776836
3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83047507
N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
CID 116816604
4-amino-N-(4-chloro-2-methoxy-5-methylphenyl)butane-1-sulfonamide
CID 106056915
2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide
CID 107806229
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
N-(5-bromo-4-fluoro-2-methylphenyl)propane-1-sulfonamide
CID 107592659
N-(2-chloro-4-iodophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 107606863
N-(5-bromo-2-hydroxyphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059561
N-(2-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103943751
2-(4,4,4-trifluorobutylsulfonylamino)benzenesulfonyl fluoride
CID 116814342

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide (CID 119051416) is 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide is COc1cc(C)c(NS(=O)(=O)CCCC(F)(F)F)cc1F.
What is the InChIKey of 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide?
The InChIKey is GXPVENKNXIDXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO3S/c1-8-6-11(20-2)9(13)7-10(8)17-21(18,19)5-3-4-12(14,15)16/h6-7,17H,3-5H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide has a molecular weight of 329.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(5-fluoro-4-methoxy-2-methylphenyl)butane-1-sulfonamide is sourced from PubChem (CID 119051416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).