N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide

C17H19BrF3N3O4S — CID 146211803

IUPACN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)CCCOc1ncc(Br)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H19BrF3N3O4S/c1-24(2)8-3-9-27-16-15(10-12(18)11-22-16)23-29(25,26)14-6-4-13(5-7-14)28-17(19,20)21/h4-7,10-11,23H,3,8-9H2,1-2H3
InChIKeyLLGPDHJGUAZSJG-UHFFFAOYSA-N
MW498.32 g/mol
LogP3.87
Rot. Bonds9

About N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 146211803) has the molecular formula C17H19BrF3N3O4S and a molecular weight of 498.32 g/mol. Its IUPAC name is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID146211803
Molecular FormulaC17H19BrF3N3O4S
Molecular Weight498.32 g/mol
Exact Mass497.02
IUPAC NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)CCCOc1ncc(Br)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H19BrF3N3O4S/c1-24(2)8-3-9-27-16-15(10-12(18)11-22-16)23-29(25,26)14-6-4-13(5-7-14)28-17(19,20)21/h4-7,10-11,23H,3,8-9H2,1-2H3
InChIKeyLLGPDHJGUAZSJG-UHFFFAOYSA-N
XLogP3.87
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 146211765
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
CID 167561111
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide
CID 165373949
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
CID 146212638
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen
CID 167553451
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 90030487
N-(4-bromo-2,6-difluorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 21065087
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 118321360
N-(5-bromo-2-methoxy-3-pyridinyl)benzenesulfonamide
CID 59859943
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 10413664
5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine
CID 174142636

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 146211803) is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide is CN(C)CCCOc1ncc(Br)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LLGPDHJGUAZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3N3O4S/c1-24(2)8-3-9-27-16-15(10-12(18)11-22-16)23-29(25,26)14-6-4-13(5-7-14)28-17(19,20)21/h4-7,10-11,23H,3,8-9H2,1-2H3.
What are the key properties of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 498.32 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 146211803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).