N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C19H21F4NO2S — CID 3868104

IUPACN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2F)c(C)c1C
InChIInChI=1S/C19H21F4NO2S/c1-10-11(2)13(4)18(14(5)12(10)3)27(25,26)24-9-15-6-7-16(8-17(15)20)19(21,22)23/h6-8,24H,9H2,1-5H3
InChIKeyCYRQPMFGHAKTJF-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.87
Rot. Bonds4

About N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 3868104) has the molecular formula C19H21F4NO2S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID3868104
Molecular FormulaC19H21F4NO2S
Molecular Weight403.44 g/mol
Exact Mass403.12
IUPAC NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2F)c(C)c1C
InChIInChI=1S/C19H21F4NO2S/c1-10-11(2)13(4)18(14(5)12(10)3)27(25,26)24-9-15-6-7-16(8-17(15)20)19(21,22)23/h6-8,24H,9H2,1-5H3
InChIKeyCYRQPMFGHAKTJF-UHFFFAOYSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22773507
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3543365
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3781688
2,4-difluoro-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3821577
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 3778780
N-[(2,4-dimethoxyphenyl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 4657729
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
2-fluoro-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142108163
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methoxypropan-2-amine
CID 172506919
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22209434
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-phenylhydrazine
CID 169384474
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 3868104) is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2F)c(C)c1C.
What is the InChIKey of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is CYRQPMFGHAKTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NO2S/c1-10-11(2)13(4)18(14(5)12(10)3)27(25,26)24-9-15-6-7-16(8-17(15)20)19(21,22)23/h6-8,24H,9H2,1-5H3.
What are the key properties of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 403.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 3868104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).