4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine

C13H22N2O2S — CID 65095905

IUPAC4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1ncccc1C
InChIInChI=1S/C13H22N2O2S/c1-4-18(16,17)10-6-8-12(14-3)13-11(2)7-5-9-15-13/h5,7,9,12,14H,4,6,8,10H2,1-3H3
InChIKeyYPMWYRXRERAAPN-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.87
Rot. Bonds7

About 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine

4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine (PubChem CID 65095905) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine
PubChem CID65095905
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1ncccc1C
InChIInChI=1S/C13H22N2O2S/c1-4-18(16,17)10-6-8-12(14-3)13-11(2)7-5-9-15-13/h5,7,9,12,14H,4,6,8,10H2,1-3H3
InChIKeyYPMWYRXRERAAPN-UHFFFAOYSA-N
XLogP1.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine?
The IUPAC name of 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine (CID 65095905) is 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine is CCS(=O)(=O)CCCC(NC)c1ncccc1C.
What is the InChIKey of 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine?
The InChIKey is YPMWYRXRERAAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-18(16,17)10-6-8-12(14-3)13-11(2)7-5-9-15-13/h5,7,9,12,14H,4,6,8,10H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine?
4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine has a molecular weight of 270.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine is sourced from PubChem (CID 65095905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).