N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

C18H19F4NO3S — CID 169074985

IUPACN-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c(F)c1C(C)(C)C
InChIInChI=1S/C18H19F4NO3S/c1-11-9-10-12(16(19)15(11)17(2,3)4)23-27(24,25)14-8-6-5-7-13(14)26-18(20,21)22/h5-10,23H,1-4H3
InChIKeyAGJOCXDEIARIKR-UHFFFAOYSA-N
MW405.41 g/mol
LogP5.13
Rot. Bonds4

About N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 169074985) has the molecular formula C18H19F4NO3S and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID169074985
Molecular FormulaC18H19F4NO3S
Molecular Weight405.41 g/mol
Exact Mass405.10
IUPAC NameN-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c(F)c1C(C)(C)C
InChIInChI=1S/C18H19F4NO3S/c1-11-9-10-12(16(19)15(11)17(2,3)4)23-27(24,25)14-8-6-5-7-13(14)26-18(20,21)22/h5-10,23H,1-4H3
InChIKeyAGJOCXDEIARIKR-UHFFFAOYSA-N
XLogP5.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 18148145
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
N-(2-propoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31069220
2,5-difluoro-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 27301700
N-(2,6-diethylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 112808737
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
methyl 5-methoxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 47951627
2,4-difluoro-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 3851198
N-(2-chloro-3-pyridinyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 71943479
2,2-dimethyl-N-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 35185568
2-chloro-4-methyl-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 32676606
methyl 4-methoxy-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3481209

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 169074985) is N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c(F)c1C(C)(C)C.
What is the InChIKey of N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is AGJOCXDEIARIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4NO3S/c1-11-9-10-12(16(19)15(11)17(2,3)4)23-27(24,25)14-8-6-5-7-13(14)26-18(20,21)22/h5-10,23H,1-4H3.
What are the key properties of N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 405.41 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-2-fluoro-4-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 169074985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).