2-(1-benzylsulfonylpiperidin-4-yl)acetic acid

C14H19NO4S — CID 78980334

IUPAC2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c16-14(17)10-12-6-8-15(9-7-12)20(18,19)11-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,16,17)
InChIKeyDZVOLRIUEMTAJZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.70
Rot. Bonds5

About 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid

2-(1-benzylsulfonylpiperidin-4-yl)acetic acid (PubChem CID 78980334) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
PubChem CID78980334
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c16-14(17)10-12-6-8-15(9-7-12)20(18,19)11-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,16,17)
InChIKeyDZVOLRIUEMTAJZ-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzylsulfonylpiperidin-4-yl)acetic 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-(1-benzylsulfonylpiperidin-4-yl)-N-hydroxyacetamide
CID 54583088
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
1-benzylsulfonyl-4-(2-bromoethoxy)piperidine
CID 82701182
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
1-benzylsulfonyl-N-methyl-N-phenylpiperidine-4-carboxamide
CID 28633931
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
1-benzylsulfonyl-4-[(4-chlorophenoxy)methyl]piperidine
CID 110639138
2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid
CID 136533146
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
CID 110823299

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid?
The IUPAC name of 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid (CID 78980334) is 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid is O=C(O)CC1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid?
The InChIKey is DZVOLRIUEMTAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(17)10-12-6-8-15(9-7-12)20(18,19)11-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,16,17).
What are the key properties of 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid?
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylpiperidin-4-yl)acetic acid is sourced from PubChem (CID 78980334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).