3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid

C14H19NO4S — CID 3859682

IUPAC3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)
InChIKeyNQDJZPKCSPMOQQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.05
Rot. Bonds3

About 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid

3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 3859682) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID3859682
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)
InChIKeyNQDJZPKCSPMOQQ-UHFFFAOYSA-N
XLogP2.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
4-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 763651
2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
4-(Dimethylsulfamoyl)benzoic acid
CID 14572
4-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid (CID 3859682) is 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is NQDJZPKCSPMOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 3859682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).