N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide

C12H20BrN3O3S — CID 165373769

IUPACN-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide
SMILESCC(C)(C)NCCOc1ncc(Br)cc1NS(C)(=O)=O
InChIInChI=1S/C12H20BrN3O3S/c1-12(2,3)15-5-6-19-11-10(16-20(4,17)18)7-9(13)8-14-11/h7-8,15-16H,5-6H2,1-4H3
InChIKeyJAHQHTWGZDDESV-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.98
Rot. Bonds6

About N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide

N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide (PubChem CID 165373769) has the molecular formula C12H20BrN3O3S and a molecular weight of 366.28 g/mol. Its IUPAC name is N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide
PubChem CID165373769
Molecular FormulaC12H20BrN3O3S
Molecular Weight366.28 g/mol
Exact Mass365.04
IUPAC NameN-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide
SMILESCC(C)(C)NCCOc1ncc(Br)cc1NS(C)(=O)=O
InChIInChI=1S/C12H20BrN3O3S/c1-12(2,3)15-5-6-19-11-10(16-20(4,17)18)7-9(13)8-14-11/h7-8,15-16H,5-6H2,1-4H3
InChIKeyJAHQHTWGZDDESV-UHFFFAOYSA-N
XLogP1.98
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;N-(5-bromo-2-methoxy-3-pyridinyl)methanesulfonamide
CID 175114352
N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
CID 156693422
N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide
CID 165374036
2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid
CID 170170288
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
CID 146212638
N-[5-bromo-2-(methylamino)-3-pyridinyl]methanesulfonamide
CID 66820509
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 146211765
N-[5-bromo-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide;tert-butyl N-[2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate;henhexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontayne;methane;octahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106-tripentacontayne
CID 167654192
N-(5-bromo-2-ethoxy-3-pyridinyl)-2,4-difluorobenzenesulfonamide
CID 59860226
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
CID 167561111
2-methyl-N-[2-(2,4,6-tribromophenoxy)ethyl]propan-2-amine
CID 63501413
N-[(5-bromo-2-ethoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62291381

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide (CID 165373769) is N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide is CC(C)(C)NCCOc1ncc(Br)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
The InChIKey is JAHQHTWGZDDESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3S/c1-12(2,3)15-5-6-19-11-10(16-20(4,17)18)7-9(13)8-14-11/h7-8,15-16H,5-6H2,1-4H3.
What are the key properties of N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 165373769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).