4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide

C12H14BrCl2F3N2O2S — CID 112826107

IUPAC4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide
SMILESCN(CCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H14BrCl2F3N2O2S/c1-20(7-12(16,17)18)4-2-3-19-23(21,22)11-9(14)5-8(13)6-10(11)15/h5-6,19H,2-4,7H2,1H3
InChIKeyZFMHWVAMFSJNJC-UHFFFAOYSA-N
MW458.13 g/mol
LogP3.92
Rot. Bonds7

About 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide

4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide (PubChem CID 112826107) has the molecular formula C12H14BrCl2F3N2O2S and a molecular weight of 458.13 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide
PubChem CID112826107
Molecular FormulaC12H14BrCl2F3N2O2S
Molecular Weight458.13 g/mol
Exact Mass455.93
IUPAC Name4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide
SMILESCN(CCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H14BrCl2F3N2O2S/c1-20(7-12(16,17)18)4-2-3-19-23(21,22)11-9(14)5-8(13)6-10(11)15/h5-6,19H,2-4,7H2,1H3
InChIKeyZFMHWVAMFSJNJC-UHFFFAOYSA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-ethylbenzene-1-sulfonamide
CID 43212846
4-bromo-2,6-dichloro-N-ethylbenzene-1-sulfonamide
CID 2448035
(3R)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 31481793
(3S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 31481794
2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide
CID 40167539
1-(4-Bromo-2,6-dichlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 42912937
4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54918011
4-bromo-2-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941961
4-bromo-2,6-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643619
4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 60728882
4-bromo-2,6-dichloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61216962
4-bromo-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61217134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide (CID 112826107) is 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide is CN(CCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)CC(F)(F)F.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide?
The InChIKey is ZFMHWVAMFSJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2F3N2O2S/c1-20(7-12(16,17)18)4-2-3-19-23(21,22)11-9(14)5-8(13)6-10(11)15/h5-6,19H,2-4,7H2,1H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide?
4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide has a molecular weight of 458.13 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 112826107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).