4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C15H13BrF3NO2S — CID 98000683

IUPAC4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13BrF3NO2S/c1-10-3-2-4-11(7-10)9-20-23(21,22)12-5-6-14(16)13(8-12)15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyFJJLJVXJBZQJNN-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.25
Rot. Bonds4

About 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 98000683) has the molecular formula C15H13BrF3NO2S and a molecular weight of 408.24 g/mol. Its IUPAC name is 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID98000683
Molecular FormulaC15H13BrF3NO2S
Molecular Weight408.24 g/mol
Exact Mass406.98
IUPAC Name4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13BrF3NO2S/c1-10-3-2-4-11(7-10)9-20-23(21,22)12-5-6-14(16)13(8-12)15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyFJJLJVXJBZQJNN-UHFFFAOYSA-N
XLogP4.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000551
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
3,4-diethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 30788428
4-bromo-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368885
4-bromo-N-(2,5-dimethylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000614
6-(methylamino)-N-[(3-methylphenyl)methyl]pyridine-3-sulfonamide
CID 62146516
2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47264299
N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39984880
N-[(4-bromophenyl)methyl]-3-methylbenzenesulfonamide
CID 4994624
1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene
CID 175050913
N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421919

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 98000683) is 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cccc(CNS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FJJLJVXJBZQJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO2S/c1-10-3-2-4-11(7-10)9-20-23(21,22)12-5-6-14(16)13(8-12)15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 408.24 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 98000683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).