3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid

C19H20FNO4S — CID 72890844

IUPAC3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H20FNO4S/c20-18-8-6-14(7-9-18)13-26(24,25)21-10-2-5-17(12-21)15-3-1-4-16(11-15)19(22)23/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23)
InChIKeyCIYOCDFNFBWDPZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.23
Rot. Bonds5

About 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid

3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid (PubChem CID 72890844) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid
PubChem CID72890844
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H20FNO4S/c20-18-8-6-14(7-9-18)13-26(24,25)21-10-2-5-17(12-21)15-3-1-4-16(11-15)19(22)23/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23)
InChIKeyCIYOCDFNFBWDPZ-UHFFFAOYSA-N
XLogP3.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2r)-2-[(Benzylsulfonyl)amino]-2-(Dihydroxyboranyl)ethyl]benzoic Acid
CID 49837194
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
4''-[1-Methyl-2-(propane-2-sulfonylamino)-ethyl]-biphenyl-4-carboxylic acid
CID 10713611
3-[(4-Benzylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2412223
4-Fluoro-3-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 4524754
3-[4-(3-Methyl-benzoyl)-piperidine-1-sulfonyl]-benzoic acid
CID 6487027
4-[4-(3-Methyl-benzoyl)-piperidine-1-sulfonyl]-benzoic acid
CID 6487029
3-[(3R,4R)-3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]benzoic acid
CID 44358881
3-{1-[(4,4-Dimethylpiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
CID 72840736
4-{1-[(Diethylamino)sulfonyl]piperidin-3-yl}benzoic acid
CID 72842269
3-[1-(Cyclopropylsulfonyl)piperidin-3-yl]benzoic acid
CID 72860220

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid (CID 72890844) is 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid?
The InChIKey is CIYOCDFNFBWDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-18-8-6-14(7-9-18)13-26(24,25)21-10-2-5-17(12-21)15-3-1-4-16(11-15)19(22)23/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23).
What are the key properties of 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid?
3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72890844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).