2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

C16H23FN2O4S — CID 120727080

IUPAC2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc(C)c1F
InChIInChI=1S/C16H23FN2O4S/c1-11-6-14(7-12(2)16(11)17)24(22,23)19-5-3-4-13(10-19)8-18-9-15(20)21/h6-7,13,18H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyXNEZPXVYHPAAJV-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.52
Rot. Bonds6

About 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (PubChem CID 120727080) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
PubChem CID120727080
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc(C)c1F
InChIInChI=1S/C16H23FN2O4S/c1-11-6-14(7-12(2)16(11)17)24(22,23)19-5-3-4-13(10-19)8-18-9-15(20)21/h6-7,13,18H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyXNEZPXVYHPAAJV-UHFFFAOYSA-N
XLogP1.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959600
2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727051
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
2-[[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813726

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (CID 120727080) is 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is Cc1cc(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc(C)c1F.
What is the InChIKey of 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The InChIKey is XNEZPXVYHPAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-11-6-14(7-12(2)16(11)17)24(22,23)19-5-3-4-13(10-19)8-18-9-15(20)21/h6-7,13,18H,3-5,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 120727080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).