2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid

C16H23FN2O4S — CID 136550246

IUPAC2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid
SMILESCCCS(=O)(=O)NC1CCN(C(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O4S/c1-2-11-24(22,23)18-14-7-9-19(10-8-14)15(16(20)21)12-3-5-13(17)6-4-12/h3-6,14-15,18H,2,7-11H2,1H3,(H,20,21)
InChIKeyXCGVATKTIGRNPQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.75
Rot. Bonds7

About 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid

2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid (PubChem CID 136550246) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid
PubChem CID136550246
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid
SMILESCCCS(=O)(=O)NC1CCN(C(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O4S/c1-2-11-24(22,23)18-14-7-9-19(10-8-14)15(16(20)21)12-3-5-13(17)6-4-12/h3-6,14-15,18H,2,7-11H2,1H3,(H,20,21)
InChIKeyXCGVATKTIGRNPQ-UHFFFAOYSA-N
XLogP1.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]acetic acid
CID 136550194
(2R)-2-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-2-phenylacetamide
CID 37222509
(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 25418490
2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 155953672
N-[1-[(1S)-1-naphthalen-2-ylethyl]piperidin-4-yl]propane-1-sulfonamide
CID 95307376
(2S)-2-[4-(propylsulfonylamino)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 95326992
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
CID 82345138
methyl (2S)-2-(4-ethoxypiperidin-1-yl)-2-(4-fluorophenyl)acetate
CID 95276178
N-[1-(2-fluorobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820857
methyl (2R)-2-(4-ethylsulfonylpiperazin-1-yl)-2-(4-fluorophenyl)acetate
CID 95280387
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid (CID 136550246) is 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid is CCCS(=O)(=O)NC1CCN(C(C(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid?
The InChIKey is XCGVATKTIGRNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-2-11-24(22,23)18-14-7-9-19(10-8-14)15(16(20)21)12-3-5-13(17)6-4-12/h3-6,14-15,18H,2,7-11H2,1H3,(H,20,21).
What are the key properties of 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid?
2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid is sourced from PubChem (CID 136550246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).