3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid

C10H20N2O4S — CID 82892158

IUPAC3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
SMILESCN1CCN(CCS(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H20N2O4S/c1-11-3-5-12(6-4-11)7-9-17(15,16)8-2-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyNTWWKPFZHLCRBD-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.88
Rot. Bonds6

About 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid

3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid (PubChem CID 82892158) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
PubChem CID82892158
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
SMILESCN1CCN(CCS(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H20N2O4S/c1-11-3-5-12(6-4-11)7-9-17(15,16)8-2-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyNTWWKPFZHLCRBD-UHFFFAOYSA-N
XLogP-0.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid (CID 82892158) is 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid is CN1CCN(CCS(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
The InChIKey is NTWWKPFZHLCRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-11-3-5-12(6-4-11)7-9-17(15,16)8-2-10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 82892158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).