2-(3-methylphenyl)sulfonylbutan-1-amine

C11H17NO2S — CID 64696626

IUPAC2-(3-methylphenyl)sulfonylbutan-1-amine
SMILESCCC(CN)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H17NO2S/c1-3-10(8-12)15(13,14)11-6-4-5-9(2)7-11/h4-7,10H,3,8,12H2,1-2H3
InChIKeyJEQJYEVAGGXKQQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.51
Rot. Bonds4

About 2-(3-methylphenyl)sulfonylbutan-1-amine

2-(3-methylphenyl)sulfonylbutan-1-amine (PubChem CID 64696626) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfonylbutan-1-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfonylbutan-1-amine
PubChem CID64696626
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-(3-methylphenyl)sulfonylbutan-1-amine
SMILESCCC(CN)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H17NO2S/c1-3-10(8-12)15(13,14)11-6-4-5-9(2)7-11/h4-7,10H,3,8,12H2,1-2H3
InChIKeyJEQJYEVAGGXKQQ-UHFFFAOYSA-N
XLogP1.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfonylbutan-1-amine?
The IUPAC name of 2-(3-methylphenyl)sulfonylbutan-1-amine (CID 64696626) is 2-(3-methylphenyl)sulfonylbutan-1-amine.
What is the SMILES notation for 2-(3-methylphenyl)sulfonylbutan-1-amine?
The canonical SMILES for 2-(3-methylphenyl)sulfonylbutan-1-amine is CCC(CN)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfonylbutan-1-amine?
The InChIKey is JEQJYEVAGGXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-10(8-12)15(13,14)11-6-4-5-9(2)7-11/h4-7,10H,3,8,12H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)sulfonylbutan-1-amine?
2-(3-methylphenyl)sulfonylbutan-1-amine has a molecular weight of 227.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfonylbutan-1-amine is sourced from PubChem (CID 64696626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).