3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid

C18H18N2O5S — CID 1075685

IUPAC3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C18H18N2O5S/c21-17(14-5-2-1-3-6-14)19-9-11-20(12-10-19)26(24,25)16-8-4-7-15(13-16)18(22)23/h1-8,13H,9-12H2,(H,22,23)
InChIKeyMAKXWEYYRGLODM-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.53
Rot. Bonds4

About 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid

3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 1075685) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID1075685
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C18H18N2O5S/c21-17(14-5-2-1-3-6-14)19-9-11-20(12-10-19)26(24,25)16-8-4-7-15(13-16)18(22)23/h1-8,13H,9-12H2,(H,22,23)
InChIKeyMAKXWEYYRGLODM-UHFFFAOYSA-N
XLogP1.53
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid (CID 1075685) is 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is MAKXWEYYRGLODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-17(14-5-2-1-3-6-14)19-9-11-20(12-10-19)26(24,25)16-8-4-7-15(13-16)18(22)23/h1-8,13H,9-12H2,(H,22,23).
What are the key properties of 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid?
3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 374.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 1075685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).