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

C16H21NO4S — CID 66872847

IUPAC2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
SMILESCCC(=Cc1cccc(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)
InChIKeyAMEFSNORYNFFJI-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.74
Rot. Bonds5

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

2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid (PubChem CID 66872847) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
PubChem CID66872847
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
SMILESCCC(=Cc1cccc(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)
InChIKeyAMEFSNORYNFFJI-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
The IUPAC name of 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid (CID 66872847) is 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
The canonical SMILES for 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid is CCC(=Cc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)O.
What is the InChIKey of 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
The InChIKey is AMEFSNORYNFFJI-UHFFFAOYSA-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).
What are the key properties of 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid?
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 2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid is sourced from PubChem (CID 66872847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).