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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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).