N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C19H21F4NO2S — CID 170149312

IUPACN-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)(C)c1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(F)cc1C
InChIInChI=1S/C19H21F4NO2S/c1-5-18(3,4)15-11-17(16(20)9-12(15)2)24-27(25,26)14-8-6-7-13(10-14)19(21,22)23/h6-11,24H,5H2,1-4H3
InChIKeyMCTNNLXYPGNXLX-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.64
Rot. Bonds5

About N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 170149312) has the molecular formula C19H21F4NO2S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID170149312
Molecular FormulaC19H21F4NO2S
Molecular Weight403.44 g/mol
Exact Mass403.12
IUPAC NameN-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)(C)c1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(F)cc1C
InChIInChI=1S/C19H21F4NO2S/c1-5-18(3,4)15-11-17(16(20)9-12(15)2)24-27(25,26)14-8-6-7-13(10-14)19(21,22)23/h6-11,24H,5H2,1-4H3
InChIKeyMCTNNLXYPGNXLX-UHFFFAOYSA-N
XLogP5.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3729383
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 17376520
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672
4-(ethylamino)-N,N-dimethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 24580638
N-(6-propyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 91962367
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 24502255
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
N-(1-amino-2-methylpropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119975376
N-(2-methylsulfinylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536122
N-methyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 52838841
N-(4-fluoro-3-formyl-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 162582675

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 170149312) is N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is CCC(C)(C)c1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(F)cc1C.
What is the InChIKey of N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MCTNNLXYPGNXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NO2S/c1-5-18(3,4)15-11-17(16(20)9-12(15)2)24-27(25,26)14-8-6-7-13(10-14)19(21,22)23/h6-11,24H,5H2,1-4H3.
What are the key properties of N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 403.44 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methyl-5-(2-methylbutan-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 170149312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).