2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C13H15FN2O4S — CID 63288060

IUPAC2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C13H15FN2O4S/c1-13(2,3)11(12(17)18)16-21(19,20)9-4-5-10(14)8(6-9)7-15/h4-6,11,16H,1-3H3,(H,17,18)
InChIKeyNHUIZSWVNSDFFI-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.47
Rot. Bonds4

About 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 63288060) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID63288060
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C13H15FN2O4S/c1-13(2,3)11(12(17)18)16-21(19,20)9-4-5-10(14)8(6-9)7-15/h4-6,11,16H,1-3H3,(H,17,18)
InChIKeyNHUIZSWVNSDFFI-UHFFFAOYSA-N
XLogP1.47
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935170
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 63288060) is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is NHUIZSWVNSDFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-13(2,3)11(12(17)18)16-21(19,20)9-4-5-10(14)8(6-9)7-15/h4-6,11,16H,1-3H3,(H,17,18).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 63288060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).