2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol

C13H21N3O3S — CID 53408978

IUPAC2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
SMILESCS(=O)(=O)c1ccc(N2CCN(CCO)CC2)cc1N
InChIInChI=1S/C13H21N3O3S/c1-20(18,19)13-3-2-11(10-12(13)14)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9,14H2,1H3
InChIKeyUIEQEQXIMNNPIC-UHFFFAOYSA-N
MW299.40 g/mol
LogP-0.21
Rot. Bonds4

About 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol

2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol (PubChem CID 53408978) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
PubChem CID53408978
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
SMILESCS(=O)(=O)c1ccc(N2CCN(CCO)CC2)cc1N
InChIInChI=1S/C13H21N3O3S/c1-20(18,19)13-3-2-11(10-12(13)14)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9,14H2,1H3
InChIKeyUIEQEQXIMNNPIC-UHFFFAOYSA-N
XLogP-0.21
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol (CID 53408978) is 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol is CS(=O)(=O)c1ccc(N2CCN(CCO)CC2)cc1N.
What is the InChIKey of 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol?
The InChIKey is UIEQEQXIMNNPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-20(18,19)13-3-2-11(10-12(13)14)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9,14H2,1H3.
What are the key properties of 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol?
2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol has a molecular weight of 299.40 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 53408978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).