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

C15H20ClFN2O4S — CID 120726940

IUPAC2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c(Cl)cc1F
InChIInChI=1S/C15H20ClFN2O4S/c1-10-5-14(12(16)6-13(10)17)24(22,23)19-4-2-3-11(9-19)7-18-8-15(20)21/h5-6,11,18H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyDAECWGOVODRXIU-UHFFFAOYSA-N
MW378.85 g/mol
LogP1.86
Rot. Bonds6

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

2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (PubChem CID 120726940) has the molecular formula C15H20ClFN2O4S and a molecular weight of 378.85 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
PubChem CID120726940
Molecular FormulaC15H20ClFN2O4S
Molecular Weight378.85 g/mol
Exact Mass378.08
IUPAC Name2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c(Cl)cc1F
InChIInChI=1S/C15H20ClFN2O4S/c1-10-5-14(12(16)6-13(10)17)24(22,23)19-4-2-3-11(9-19)7-18-8-15(20)21/h5-6,11,18H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyDAECWGOVODRXIU-UHFFFAOYSA-N
XLogP1.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 51.86
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-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
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
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (CID 120726940) is 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is Cc1cc(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c(Cl)cc1F.
What is the InChIKey of 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The InChIKey is DAECWGOVODRXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O4S/c1-10-5-14(12(16)6-13(10)17)24(22,23)19-4-2-3-11(9-19)7-18-8-15(20)21/h5-6,11,18H,2-4,7-9H2,1H3,(H,20,21).
What are the key properties of 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid has a molecular weight of 378.85 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 120726940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).