N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide

C15H13BrF3NO2S — CID 18277033

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13BrF3NO2S/c1-9-3-4-10(2)14(7-9)23(21,22)20-11-5-6-13(16)12(8-11)15(17,18)19/h3-8,20H,1-2H3
InChIKeyPPPBGITVZZWOKX-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.89
Rot. Bonds3

About N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 18277033) has the molecular formula C15H13BrF3NO2S and a molecular weight of 408.24 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
PubChem CID18277033
Molecular FormulaC15H13BrF3NO2S
Molecular Weight408.24 g/mol
Exact Mass406.98
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13BrF3NO2S/c1-9-3-4-10(2)14(7-9)23(21,22)20-11-5-6-13(16)12(8-11)15(17,18)19/h3-8,20H,1-2H3
InChIKeyPPPBGITVZZWOKX-UHFFFAOYSA-N
XLogP4.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide (CID 18277033) is N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is PPPBGITVZZWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO2S/c1-9-3-4-10(2)14(7-9)23(21,22)20-11-5-6-13(16)12(8-11)15(17,18)19/h3-8,20H,1-2H3.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 408.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 18277033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).