3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid

C11H13ClFNO5S — CID 122071615

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNS(=O)(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClFNO5S/c1-11(17,10(15)16)6-14-20(18,19)5-7-8(12)3-2-4-9(7)13/h2-4,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyJHJUWTQSBWMZEH-UHFFFAOYSA-N
MW325.75 g/mol
LogP0.73
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122071615) has the molecular formula C11H13ClFNO5S and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122071615
Molecular FormulaC11H13ClFNO5S
Molecular Weight325.75 g/mol
Exact Mass325.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNS(=O)(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClFNO5S/c1-11(17,10(15)16)6-14-20(18,19)5-7-8(12)3-2-4-9(7)13/h2-4,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyJHJUWTQSBWMZEH-UHFFFAOYSA-N
XLogP0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172745
3-[(3,4-dichlorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071355
3-[(2-bromo-3-chlorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071531
(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
1-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]methanesulfonamide
CID 42563699
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
1-(2-chloro-6-fluorophenyl)-N-(1-phenylpropyl)methanesulfonamide
CID 43905570
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
3-[(2,3-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172000
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
N-(2-amino-2-methylpropyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 81483240

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 122071615) is 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNS(=O)(=O)Cc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is JHJUWTQSBWMZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO5S/c1-11(17,10(15)16)6-14-20(18,19)5-7-8(12)3-2-4-9(7)13/h2-4,14,17H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 325.75 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122071615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).