N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide

C12H15BrF3NO2S — CID 142737360

IUPACN-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Br)CC(F)(F)F)cc1
InChIInChI=1S/C12H15BrF3NO2S/c1-9-2-4-11(5-3-9)20(18,19)17-7-6-10(13)8-12(14,15)16/h2-5,10,17H,6-8H2,1H3
InChIKeySRIOLKJCUQMMCR-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.38
Rot. Bonds6

About N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide

N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide (PubChem CID 142737360) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide
PubChem CID142737360
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC NameN-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Br)CC(F)(F)F)cc1
InChIInChI=1S/C12H15BrF3NO2S/c1-9-2-4-11(5-3-9)20(18,19)17-7-6-10(13)8-12(14,15)16/h2-5,10,17H,6-8H2,1H3
InChIKeySRIOLKJCUQMMCR-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide (CID 142737360) is N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(Br)CC(F)(F)F)cc1.
What is the InChIKey of N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide?
The InChIKey is SRIOLKJCUQMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-9-2-4-11(5-3-9)20(18,19)17-7-6-10(13)8-12(14,15)16/h2-5,10,17H,6-8H2,1H3.
What are the key properties of N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide?
N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5,5,5-trifluoropentyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 142737360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).