3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid

C13H17ClFNO4S — CID 65266269

IUPAC3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClFNO4S/c1-12(2,11(17)18)13(3,4)16-21(19,20)8-5-6-10(15)9(14)7-8/h5-7,16H,1-4H3,(H,17,18)
InChIKeyDMLWOXNTDJHBBK-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.65
Rot. Bonds5

About 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid

3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65266269) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65266269
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClFNO4S/c1-12(2,11(17)18)13(3,4)16-21(19,20)8-5-6-10(15)9(14)7-8/h5-7,16H,1-4H3,(H,17,18)
InChIKeyDMLWOXNTDJHBBK-UHFFFAOYSA-N
XLogP2.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265968
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 43172952
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265927
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluorobenzenesulfonamide
CID 107847991
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498613
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
2,2,3-trimethyl-3-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
CID 65266303
N'-(3-chloro-4-fluorophenyl)sulfonylpropanehydrazide
CID 8505477

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (CID 65266269) is 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is DMLWOXNTDJHBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-12(2,11(17)18)13(3,4)16-21(19,20)8-5-6-10(15)9(14)7-8/h5-7,16H,1-4H3,(H,17,18).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 337.80 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).