N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide

C11H18BrN3O2S — CID 71871225

IUPACN-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1cncc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C11H18BrN3O2S/c1-3-15(18(2,16)17)6-4-5-14-11-7-10(12)8-13-9-11/h7-9,14H,3-6H2,1-2H3
InChIKeyBUKJMJJUCGEEGK-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.93
Rot. Bonds7

About N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide

N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide (PubChem CID 71871225) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide
PubChem CID71871225
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC NameN-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1cncc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C11H18BrN3O2S/c1-3-15(18(2,16)17)6-4-5-14-11-7-10(12)8-13-9-11/h7-9,14H,3-6H2,1-2H3
InChIKeyBUKJMJJUCGEEGK-UHFFFAOYSA-N
XLogP1.93
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide (CID 71871225) is N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide is CCN(CCCNc1cncc(Br)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is BUKJMJJUCGEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-3-15(18(2,16)17)6-4-5-14-11-7-10(12)8-13-9-11/h7-9,14H,3-6H2,1-2H3.
What are the key properties of N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 336.26 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-3-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 71871225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).