2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C12H15BrF3NO2S — CID 115486665

IUPAC2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c1-9-4-5-11(10(13)8-9)20(18,19)17-7-3-2-6-12(14,15)16/h4-5,8,17H,2-3,6-7H2,1H3
InChIKeyMANZDPAMMYMFJM-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.77
Rot. Bonds6

About 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 115486665) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID115486665
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC Name2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c1-9-4-5-11(10(13)8-9)20(18,19)17-7-3-2-6-12(14,15)16/h4-5,8,17H,2-3,6-7H2,1H3
InChIKeyMANZDPAMMYMFJM-UHFFFAOYSA-N
XLogP3.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115522718
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 55573437
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
CID 103081891
2-bromo-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 60732446
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 115486665) is 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is MANZDPAMMYMFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-9-4-5-11(10(13)8-9)20(18,19)17-7-3-2-6-12(14,15)16/h4-5,8,17H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 115486665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).