2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

C20H22N2O3S — CID 8933196

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S/c23-19(15-26-18-9-5-4-8-17(18)20(24)25)22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,24,25)
InChIKeyXANHSEUIUKQTDP-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.82
Rot. Bonds6

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 8933196) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID8933196
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S/c23-19(15-26-18-9-5-4-8-17(18)20(24)25)22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,24,25)
InChIKeyXANHSEUIUKQTDP-UHFFFAOYSA-N
XLogP2.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (CID 8933196) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is XANHSEUIUKQTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-19(15-26-18-9-5-4-8-17(18)20(24)25)22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,24,25).
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 370.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 8933196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).