N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide

C20H28BrN3O3S — CID 146211765

IUPACN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
SMILESCN(C)CCCOc1ncc(Br)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28BrN3O3S/c1-20(2,3)15-7-9-17(10-8-15)28(25,26)23-18-13-16(21)14-22-19(18)27-12-6-11-24(4)5/h7-10,13-14,23H,6,11-12H2,1-5H3
InChIKeyXDJHQPWYQFQKNJ-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.27
Rot. Bonds8

About N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide (PubChem CID 146211765) has the molecular formula C20H28BrN3O3S and a molecular weight of 470.43 g/mol. Its IUPAC name is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
PubChem CID146211765
Molecular FormulaC20H28BrN3O3S
Molecular Weight470.43 g/mol
Exact Mass469.10
IUPAC NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
SMILESCN(C)CCCOc1ncc(Br)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28BrN3O3S/c1-20(2,3)15-7-9-17(10-8-15)28(25,26)23-18-13-16(21)14-22-19(18)27-12-6-11-24(4)5/h7-10,13-14,23H,6,11-12H2,1-5H3
InChIKeyXDJHQPWYQFQKNJ-UHFFFAOYSA-N
XLogP4.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(trifluoromethoxy)benzenesulfonamide
CID 146211803
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
CID 167561111
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
CID 146212638
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide
CID 165373949
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-(5-bromo-2-methoxy-3-pyridinyl)benzenesulfonamide
CID 59859943
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 165373769
4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide
CID 112981608
5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine
CID 174142636
N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide (CID 146211765) is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide is CN(C)CCCOc1ncc(Br)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is XDJHQPWYQFQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O3S/c1-20(2,3)15-7-9-17(10-8-15)28(25,26)23-18-13-16(21)14-22-19(18)27-12-6-11-24(4)5/h7-10,13-14,23H,6,11-12H2,1-5H3.
What are the key properties of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide?
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 470.43 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 146211765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).