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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Related Compounds

4-(2-pyrrolidin-1-ylethylsulfonyl)butanoic acid
CID 82182602
3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
CID 106727406
2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 154623594
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 107768180
3-(3-methylsulfonylpropylsulfonyl)propanoic acid
CID 63191877
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-4-carboxylic acid
CID 43441535
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
3-[3-(dimethylamino)-3-oxopropyl]sulfonylpropanoic acid
CID 60961463
1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid
CID 43808024
3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 82892628
6-(aziridin-1-yl)hexanoic acid
CID 141385441

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).