(2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid

C16H21NO4S — CID 66872846

IUPAC(2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-2-14(16(18)19)11-13-7-6-8-15(12-13)22(20,21)17-9-4-3-5-10-17/h6-8,11-12H,2-5,9-10H2,1H3,(H,18,19)/b14-11+
InChIKeyAMEFSNORYNFFJI-SDNWHVSQSA-N
MW323.41 g/mol
LogP2.74
Rot. Bonds5

About (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid

(2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid (PubChem CID 66872846) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
PubChem CID66872846
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-2-14(16(18)19)11-13-7-6-8-15(12-13)22(20,21)17-9-4-3-5-10-17/h6-8,11-12H,2-5,9-10H2,1H3,(H,18,19)/b14-11+
InChIKeyAMEFSNORYNFFJI-SDNWHVSQSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid (CID 66872846) is (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid is CC/C(=C\c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)O.
What is the InChIKey of (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
The InChIKey is AMEFSNORYNFFJI-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-14(16(18)19)11-13-7-6-8-15(12-13)22(20,21)17-9-4-3-5-10-17/h6-8,11-12H,2-5,9-10H2,1H3,(H,18,19)/b14-11+.
What are the key properties of (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
(2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid is sourced from PubChem (CID 66872846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).