2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

C15H22ClFN2O4S — CID 120727017

IUPAC2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCc1ccc(F)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c1.Cl
InChIInChI=1S/C15H21FN2O4S.ClH/c1-11-4-5-13(16)14(7-11)23(21,22)18-6-2-3-12(10-18)8-17-9-15(19)20;/h4-5,7,12,17H,2-3,6,8-10H2,1H3,(H,19,20);1H
InChIKeyWAKNMLTWSIKGPZ-UHFFFAOYSA-N
MW380.87 g/mol
LogP1.63
Rot. Bonds6

About 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (PubChem CID 120727017) has the molecular formula C15H22ClFN2O4S and a molecular weight of 380.87 g/mol. Its IUPAC name is 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
PubChem CID120727017
Molecular FormulaC15H22ClFN2O4S
Molecular Weight380.87 g/mol
Exact Mass380.10
IUPAC Name2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCc1ccc(F)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c1.Cl
InChIInChI=1S/C15H21FN2O4S.ClH/c1-11-4-5-13(16)14(7-11)23(21,22)18-6-2-3-12(10-18)8-17-9-15(19)20;/h4-5,7,12,17H,2-3,6,8-10H2,1H3,(H,19,20);1H
InChIKeyWAKNMLTWSIKGPZ-UHFFFAOYSA-N
XLogP1.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727051
N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]ethanamine
CID 63879448
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (CID 120727017) is 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is Cc1ccc(F)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c1.Cl.
What is the InChIKey of 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The InChIKey is WAKNMLTWSIKGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S.ClH/c1-11-4-5-13(16)14(7-11)23(21,22)18-6-2-3-12(10-18)8-17-9-15(19)20;/h4-5,7,12,17H,2-3,6,8-10H2,1H3,(H,19,20);1H.
What are the key properties of 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride has a molecular weight of 380.87 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 120727017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).