2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid

C18H22N2O4S2 — CID 138003611

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C(=O)O)c3ccsc3)CC2)cc1C
InChIInChI=1S/C18H22N2O4S2/c1-13-3-4-16(11-14(13)2)26(23,24)20-8-6-19(7-9-20)17(18(21)22)15-5-10-25-12-15/h3-5,10-12,17H,6-9H2,1-2H3,(H,21,22)
InChIKeyKSWUMRWJOXAXEF-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.50
Rot. Bonds5

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 138003611) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID138003611
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C(=O)O)c3ccsc3)CC2)cc1C
InChIInChI=1S/C18H22N2O4S2/c1-13-3-4-16(11-14(13)2)26(23,24)20-8-6-19(7-9-20)17(18(21)22)15-5-10-25-12-15/h3-5,10-12,17H,6-9H2,1-2H3,(H,21,22)
InChIKeyKSWUMRWJOXAXEF-UHFFFAOYSA-N
XLogP2.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid (CID 138003611) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid is Cc1ccc(S(=O)(=O)N2CCN(C(C(=O)O)c3ccsc3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is KSWUMRWJOXAXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-13-3-4-16(11-14(13)2)26(23,24)20-8-6-19(7-9-20)17(18(21)22)15-5-10-25-12-15/h3-5,10-12,17H,6-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 394.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 138003611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).