4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid

C23H28FNO5S — CID 10884843

IUPAC4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H28FNO5S/c1-2-3-16-30-20-8-10-21(11-9-20)31(28,29)23(22(26)27)12-14-25(15-13-23)17-18-4-6-19(24)7-5-18/h4-11H,2-3,12-17H2,1H3,(H,26,27)
InChIKeyWNMXWPBLGZBPEV-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.90
Rot. Bonds9

About 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid

4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 10884843) has the molecular formula C23H28FNO5S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID10884843
Molecular FormulaC23H28FNO5S
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H28FNO5S/c1-2-3-16-30-20-8-10-21(11-9-20)31(28,29)23(22(26)27)12-14-25(15-13-23)17-18-4-6-19(24)7-5-18/h4-11H,2-3,12-17H2,1H3,(H,26,27)
InChIKeyWNMXWPBLGZBPEV-UHFFFAOYSA-N
XLogP3.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 10884843) is 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid is CCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WNMXWPBLGZBPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S/c1-2-3-16-30-20-8-10-21(11-9-20)31(28,29)23(22(26)27)12-14-25(15-13-23)17-18-4-6-19(24)7-5-18/h4-11H,2-3,12-17H2,1H3,(H,26,27).
What are the key properties of 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 449.54 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)sulfonyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10884843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).