1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid

C14H18FNO4S — CID 57155123

IUPAC1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO4S/c1-2-16-9-7-14(8-10-16,13(17)18)21(19,20)12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyCDTIMMCLBDQUKD-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.54
Rot. Bonds4

About 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid

1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 57155123) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID57155123
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO4S/c1-2-16-9-7-14(8-10-16,13(17)18)21(19,20)12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyCDTIMMCLBDQUKD-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid (CID 57155123) is 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid is CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is CDTIMMCLBDQUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-2-16-9-7-14(8-10-16,13(17)18)21(19,20)12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 57155123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).