1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid

C20H19NO4S — CID 71451741

IUPAC1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIInChI=1S/C20H19NO4S/c22-20(23)17-6-3-9-21(13-17)26(24,25)19-8-7-16-10-14-4-1-2-5-15(14)11-18(16)12-19/h1-2,4-5,7-8,10-12,17H,3,6,9,13H2,(H,22,23)
InChIKeyNVUYTSUMYCCEEU-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.48
Rot. Bonds3

About 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid

1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid (PubChem CID 71451741) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid
PubChem CID71451741
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIInChI=1S/C20H19NO4S/c22-20(23)17-6-3-9-21(13-17)26(24,25)19-8-7-16-10-14-4-1-2-5-15(14)11-18(16)12-19/h1-2,4-5,7-8,10-12,17H,3,6,9,13H2,(H,22,23)
InChIKeyNVUYTSUMYCCEEU-UHFFFAOYSA-N
XLogP3.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid (CID 71451741) is 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccc3cc4ccccc4cc3c2)C1.
What is the InChIKey of 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is NVUYTSUMYCCEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c22-20(23)17-6-3-9-21(13-17)26(24,25)19-8-7-16-10-14-4-1-2-5-15(14)11-18(16)12-19/h1-2,4-5,7-8,10-12,17H,3,6,9,13H2,(H,22,23).
What are the key properties of 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid?
1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-2-ylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 71451741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).