3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine

C14H23N3O2S — CID 60871423

IUPAC3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine
SMILESCS(=O)(=O)c1ccccc1N1CCN(CCCN)CC1
InChIInChI=1S/C14H23N3O2S/c1-20(18,19)14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15/h2-3,5-6H,4,7-12,15H2,1H3
InChIKeyOOPKUWIHRVKLPH-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.56
Rot. Bonds5

About 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine

3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine (PubChem CID 60871423) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine
PubChem CID60871423
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine
SMILESCS(=O)(=O)c1ccccc1N1CCN(CCCN)CC1
InChIInChI=1S/C14H23N3O2S/c1-20(18,19)14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15/h2-3,5-6H,4,7-12,15H2,1H3
InChIKeyOOPKUWIHRVKLPH-UHFFFAOYSA-N
XLogP0.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine (CID 60871423) is 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine is CS(=O)(=O)c1ccccc1N1CCN(CCCN)CC1.
What is the InChIKey of 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine?
The InChIKey is OOPKUWIHRVKLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-20(18,19)14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15/h2-3,5-6H,4,7-12,15H2,1H3.
What are the key properties of 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine?
3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 60871423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).