4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

C21H13F8NO2S — CID 23451284

IUPAC4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESCc1c(C(F)(F)F)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H13F8NO2S/c1-10-16(20(24,25)26)6-12(7-17(10)21(27,28)29)15-9-19(23)18(22)8-14(15)11-2-4-13(5-3-11)33(30,31)32/h2-9H,1H3,(H2,30,31,32)
InChIKeyMATUKMWJHSYGFF-UHFFFAOYSA-N
MW495.39 g/mol
LogP6.29
Rot. Bonds3

About 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (PubChem CID 23451284) has the molecular formula C21H13F8NO2S and a molecular weight of 495.39 g/mol. Its IUPAC name is 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
PubChem CID23451284
Molecular FormulaC21H13F8NO2S
Molecular Weight495.39 g/mol
Exact Mass495.05
IUPAC Name4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESCc1c(C(F)(F)F)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H13F8NO2S/c1-10-16(20(24,25)26)6-12(7-17(10)21(27,28)29)15-9-19(23)18(22)8-14(15)11-2-4-13(5-3-11)33(30,31)32/h2-9H,1H3,(H2,30,31,32)
InChIKeyMATUKMWJHSYGFF-UHFFFAOYSA-N
XLogP6.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 23451308
4-[2-(4-chloro-3-methylphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10810604
4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451063
4-[2-(3-chlorophenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 18930755
4-[2-[3-(dimethylamino)-4-fluorophenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 23451410
4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451005
4-[2-[3-methoxy-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451260
4-[2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 16753763
1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene
CID 23370670
4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370357
4-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 126754935
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451201

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (CID 23451284) is 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is Cc1c(C(F)(F)F)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The InChIKey is MATUKMWJHSYGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F8NO2S/c1-10-16(20(24,25)26)6-12(7-17(10)21(27,28)29)15-9-19(23)18(22)8-14(15)11-2-4-13(5-3-11)33(30,31)32/h2-9H,1H3,(H2,30,31,32).
What are the key properties of 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide has a molecular weight of 495.39 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 23451284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).