1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid

C14H19NO4S — CID 4962899

IUPAC1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-2-20(18,19)15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)
InChIKeyLWZSKVIROIBLGI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.45
Rot. Bonds4

About 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid

1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 4962899) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID4962899
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-2-20(18,19)15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)
InChIKeyLWZSKVIROIBLGI-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid (CID 4962899) is 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid is CCS(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is LWZSKVIROIBLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-20(18,19)15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17).
What are the key properties of 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid?
1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 4962899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).