4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid

C20H22FNO4S — CID 13094250

IUPAC4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3F)C(C)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-14-7-9-16(10-8-14)27(25,26)22-12-11-20(19(23)24,15(2)13-22)17-5-3-4-6-18(17)21/h3-10,15H,11-13H2,1-2H3,(H,23,24)
InChIKeyBFBFYOBHZSATCK-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.19
Rot. Bonds4

About 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid

4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 13094250) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID13094250
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3F)C(C)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-14-7-9-16(10-8-14)27(25,26)22-12-11-20(19(23)24,15(2)13-22)17-5-3-4-6-18(17)21/h3-10,15H,11-13H2,1-2H3,(H,23,24)
InChIKeyBFBFYOBHZSATCK-UHFFFAOYSA-N
XLogP3.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
CID 74935523
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 20511849
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 135019799
3-[(2-fluorophenyl)methoxy]-1-(4-methylphenyl)sulfonylazetidine
CID 46354311
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 13094250) is 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3F)C(C)C2)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is BFBFYOBHZSATCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-14-7-9-16(10-8-14)27(25,26)22-12-11-20(19(23)24,15(2)13-22)17-5-3-4-6-18(17)21/h3-10,15H,11-13H2,1-2H3,(H,23,24).
What are the key properties of 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 13094250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).