2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

C9H18N2O4S — CID 18738470

IUPAC2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(CS(=O)(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)13)7-16(14,15)11-5-3-10(2)4-6-11/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyZBMFWPXYXWFVKD-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.72
Rot. Bonds4

About 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 18738470) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID18738470
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(CS(=O)(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)13)7-16(14,15)11-5-3-10(2)4-6-11/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyZBMFWPXYXWFVKD-UHFFFAOYSA-N
XLogP-0.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 43362702
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454934
Methyl 2-methyl-3-[(2,3,4-trimethylpiperazin-1-yl)sulfonyl]propanoate
CID 136519862
3-[4-(2-Sulfoethyl)piperazin-1-yl]propanoic acid
CID 2760557
3-(1-piperidinyl)sulfonyl-2(R)-methylpropionic acid
CID 18738434
2-Methyl-3-piperidin-1-ylsulfonylpropanoic acid
CID 21985274
3-(4-Ethylpiperazin-1-yl)sulfonylpropanoic acid
CID 28710097
3-[(4-methylpiperizin-1-yl)sulfonyl]-2(R)-methylpropionic acid
CID 28710109
(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
CID 28710111
4-(4-Methylpiperazin-1-yl)sulfonylbutanoic acid
CID 28710157
2-((4-Methylpiperazin-1-yl)sulfonyl)acetic acid
CID 28773430
(2S)-2-methyl-3-piperidin-1-ylsulfonylpropanoic acid
CID 42035715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (CID 18738470) is 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is CC(CS(=O)(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is ZBMFWPXYXWFVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(9(12)13)7-16(14,15)11-5-3-10(2)4-6-11/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 18738470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).