N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

C14H11BrF3NO2S — CID 169370041

IUPACN-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO2S/c1-9-2-5-11(6-3-9)22(20,21)19-13-8-10(15)4-7-12(13)14(16,17)18/h2-8,19H,1H3
InChIKeyMFVHBGXBACMJTG-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.58
Rot. Bonds3

About N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169370041) has the molecular formula C14H11BrF3NO2S and a molecular weight of 394.21 g/mol. Its IUPAC name is N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169370041
Molecular FormulaC14H11BrF3NO2S
Molecular Weight394.21 g/mol
Exact Mass392.96
IUPAC NameN-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO2S/c1-9-2-5-11(6-3-9)22(20,21)19-13-8-10(15)4-7-12(13)14(16,17)18/h2-8,19H,1H3
InChIKeyMFVHBGXBACMJTG-UHFFFAOYSA-N
XLogP4.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-bromo-2-ethylphenyl)-4-methylbenzenesulfonamide
CID 169372007
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373188
N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 5013435
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
4-bromo-N-(2,5-dimethylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000614
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370825
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (CID 169370041) is N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(F)(F)F)cc1.
What is the InChIKey of N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MFVHBGXBACMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2S/c1-9-2-5-11(6-3-9)22(20,21)19-13-8-10(15)4-7-12(13)14(16,17)18/h2-8,19H,1H3.
What are the key properties of N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 394.21 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).