3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide

C14H11F4NO2S — CID 166319735

IUPAC3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cc(-c2cccc(S(N)(=O)=O)c2)cc(C(F)(F)F)c1F
InChIInChI=1S/C14H11F4NO2S/c1-8-5-10(7-12(13(8)15)14(16,17)18)9-3-2-4-11(6-9)22(19,20)21/h2-7H,1H3,(H2,19,20,21)
InChIKeyYSNGAAYWGKVTEV-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.47
Rot. Bonds2

About 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide

3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 166319735) has the molecular formula C14H11F4NO2S and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID166319735
Molecular FormulaC14H11F4NO2S
Molecular Weight333.31 g/mol
Exact Mass333.04
IUPAC Name3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cc(-c2cccc(S(N)(=O)=O)c2)cc(C(F)(F)F)c1F
InChIInChI=1S/C14H11F4NO2S/c1-8-5-10(7-12(13(8)15)14(16,17)18)9-3-2-4-11(6-9)22(19,20)21/h2-7H,1H3,(H2,19,20,21)
InChIKeyYSNGAAYWGKVTEV-UHFFFAOYSA-N
XLogP3.47
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,6-dimethylphenyl)-2-fluoro-1-methyl-3-(trifluoromethyl)benzene
CID 170027583
3-(3,5-dimethylphenyl)benzenesulfonamide
CID 140585676
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68879538
4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451063
CID 70262336
CID 70262336
2-fluoro-N-(3-sulfamoylphenyl)-3,4-bis(trifluoromethyl)benzamide
CID 174965903
3-(2-fluorophenyl)benzenesulfonamide
CID 71091103
[4-(3-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 166611510
4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451284
benzene-1,3-disulfonamide
CID 3090044
3-[5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 24760891
3-[4-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzenesulfonamide
CID 59251379

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 166319735) is 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1cc(-c2cccc(S(N)(=O)=O)c2)cc(C(F)(F)F)c1F.
What is the InChIKey of 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is YSNGAAYWGKVTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO2S/c1-8-5-10(7-12(13(8)15)14(16,17)18)9-3-2-4-11(6-9)22(19,20)21/h2-7H,1H3,(H2,19,20,21).
What are the key properties of 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 333.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166319735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).