3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

C11H14FNO5S — CID 66171813

IUPAC3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1F
InChIInChI=1S/C11H14FNO5S/c1-7-3-4-8(5-9(7)12)19(17,18)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeySIXMJSPDMAPOKF-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.25
Rot. Bonds5

About 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66171813) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66171813
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1F
InChIInChI=1S/C11H14FNO5S/c1-7-3-4-8(5-9(7)12)19(17,18)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeySIXMJSPDMAPOKF-UHFFFAOYSA-N
XLogP0.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071452
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427
2-hydroxy-2-methyl-3-[[4-(propylsulfamoyl)phenyl]sulfonylamino]propanoic acid
CID 122071580
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173227
N-(2-amino-2-ethylbutyl)-3-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 119989684
3-[(5-bromo-2-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071383
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174031
3-[(4-bromo-3-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071466

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 66171813) is 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is Cc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is SIXMJSPDMAPOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-7-3-4-8(5-9(7)12)19(17,18)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66171813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).