3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid

C16H21FN2O5S — CID 119237158

IUPAC3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)O
InChIInChI=1S/C16H21FN2O5S/c1-11(16(21)22)10-18-15(20)12-6-8-19(9-7-12)25(23,24)14-5-3-2-4-13(14)17/h2-5,11-12H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyPJMNFVPIBFKQQT-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.06
Rot. Bonds6

About 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid

3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 119237158) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid
PubChem CID119237158
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)O
InChIInChI=1S/C16H21FN2O5S/c1-11(16(21)22)10-18-15(20)12-6-8-19(9-7-12)25(23,24)14-5-3-2-4-13(14)17/h2-5,11-12H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyPJMNFVPIBFKQQT-UHFFFAOYSA-N
XLogP1.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-anilino-3-methylbutyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55535881
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
1-(2-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119501151
1-(2-fluorophenyl)sulfonyl-N-nonylpiperidine-4-carboxamide
CID 46549939
2-methyl-3-[(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 120525861
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117
1-(2,5-difluorophenyl)sulfonyl-N-(2,2-diphenylethyl)piperidine-4-carboxamide
CID 27770594
1-(2-fluorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 24504256
N-[(2-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004210
1-(2-fluorophenyl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794457
1-(2,5-difluorophenyl)sulfonyl-N-[2-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 120827948

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid (CID 119237158) is 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid is CC(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)O.
What is the InChIKey of 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is PJMNFVPIBFKQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-11(16(21)22)10-18-15(20)12-6-8-19(9-7-12)25(23,24)14-5-3-2-4-13(14)17/h2-5,11-12H,6-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid?
3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 372.42 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).