2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid

C11H12Cl2FNO4S — CID 122067838

IUPAC2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1c(Cl)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2FNO4S/c1-5(2)9(11(16)17)15-20(18,19)10-7(12)3-6(14)4-8(10)13/h3-5,9,15H,1-2H3,(H,16,17)
InChIKeyCDRTUDXINZOSBD-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.52
Rot. Bonds5

About 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid

2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067838) has the molecular formula C11H12Cl2FNO4S and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID122067838
Molecular FormulaC11H12Cl2FNO4S
Molecular Weight344.19 g/mol
Exact Mass342.98
IUPAC Name2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1c(Cl)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2FNO4S/c1-5(2)9(11(16)17)15-20(18,19)10-7(12)3-6(14)4-8(10)13/h3-5,9,15H,1-2H3,(H,16,17)
InChIKeyCDRTUDXINZOSBD-UHFFFAOYSA-N
XLogP2.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791
(2R)-2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069288
(2S,3R)-2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828747
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
(2R)-2-[(2-bromo-6-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 120782373
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
(2R)-2-[(5-fluoro-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 79011040
2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067948
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid (CID 122067838) is 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1c(Cl)cc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CDRTUDXINZOSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FNO4S/c1-5(2)9(11(16)17)15-20(18,19)10-7(12)3-6(14)4-8(10)13/h3-5,9,15H,1-2H3,(H,16,17).
What are the key properties of 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 344.19 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).