2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid

C15H21NO4S — CID 83198963

IUPAC2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO4S/c1-15(2,14(17)18)12-7-6-10-16(11-12)21(19,20)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,17,18)
InChIKeyOFKSSJIHUAAYBH-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.20
Rot. Bonds4

About 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83198963) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83198963
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO4S/c1-15(2,14(17)18)12-7-6-10-16(11-12)21(19,20)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,17,18)
InChIKeyOFKSSJIHUAAYBH-UHFFFAOYSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic 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

2-methyl-2-(1-piperidin-1-ylsulfonylpiperidin-3-yl)propanoic acid
CID 83198833
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
2-[1-(benzenesulfonyl)piperidin-3-yl]-2-ethyl-N-morpholin-4-ylbutanamide
CID 69226951
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
2-[1-(diethylsulfamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198043
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484
1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea
CID 22303299
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid
CID 83197883
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83198963) is 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is OFKSSJIHUAAYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,14(17)18)12-7-6-10-16(11-12)21(19,20)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83198963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).