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

C18H20N2O4S — CID 2318448

IUPAC3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22)
InChIKeyDXJNRHDOUFXHOZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.89
Rot. Bonds5

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

3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 2318448) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID2318448
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22)
InChIKeyDXJNRHDOUFXHOZ-UHFFFAOYSA-N
XLogP1.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
4-(4-Oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
CID 135393500
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid (CID 2318448) is 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is DXJNRHDOUFXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22).
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid?
3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 360.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 2318448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).