3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid

C17H25N3O4S — CID 72918439

IUPAC3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCN1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C17H25N3O4S/c1-18-8-10-19(11-9-18)25(23,24)20-7-3-6-16(13-20)14-4-2-5-15(12-14)17(21)22/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyQZHKYFBDSFQQAM-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.06
Rot. Bonds4

About 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid

3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (PubChem CID 72918439) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
PubChem CID72918439
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCN1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C17H25N3O4S/c1-18-8-10-19(11-9-18)25(23,24)20-7-3-6-16(13-20)14-4-2-5-15(12-14)17(21)22/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyQZHKYFBDSFQQAM-UHFFFAOYSA-N
XLogP1.06
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97187404
1-[(3R)-3-(3-carboxyphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 97209556
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
CID 97195906
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
3-(1-methylsulfonylazetidin-3-yl)benzoic acid
CID 170992355
3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72875109
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 22856989
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (CID 72918439) is 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is CN1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1.
What is the InChIKey of 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is QZHKYFBDSFQQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-18-8-10-19(11-9-18)25(23,24)20-7-3-6-16(13-20)14-4-2-5-15(12-14)17(21)22/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22).
What are the key properties of 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid has a molecular weight of 367.47 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 72918439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).