2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid

C14H20N2O4S — CID 61454190

IUPAC2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN(C)CC1c1ccccc1
InChIInChI=1S/C14H20N2O4S/c1-11(14(17)18)21(19,20)16-9-8-15(2)10-13(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,18)
InChIKeyRPNWKEVGAGSPEJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.78
Rot. Bonds4

About 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid

2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 61454190) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID61454190
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN(C)CC1c1ccccc1
InChIInChI=1S/C14H20N2O4S/c1-11(14(17)18)21(19,20)16-9-8-15(2)10-13(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,18)
InChIKeyRPNWKEVGAGSPEJ-UHFFFAOYSA-N
XLogP0.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid (CID 61454190) is 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)N1CCN(C)CC1c1ccccc1.
What is the InChIKey of 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is RPNWKEVGAGSPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(14(17)18)21(19,20)16-9-8-15(2)10-13(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid?
2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 61454190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).