3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid

C15H22N2O4S — CID 3708238

IUPAC3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-12-3-5-14(6-4-12)22(20,21)17-9-7-16(8-10-17)13(2)11-15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19)
InChIKeyJCXXGEORUOJXTQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.16
Rot. Bonds5

About 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid

3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid (PubChem CID 3708238) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
PubChem CID3708238
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-12-3-5-14(6-4-12)22(20,21)17-9-7-16(8-10-17)13(2)11-15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19)
InChIKeyJCXXGEORUOJXTQ-UHFFFAOYSA-N
XLogP1.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid (CID 3708238) is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid is Cc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
The InChIKey is JCXXGEORUOJXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-12-3-5-14(6-4-12)22(20,21)17-9-7-16(8-10-17)13(2)11-15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanoic acid is sourced from PubChem (CID 3708238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).