(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid

C12H13FN2O4S — CID 79011250

IUPAC(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-7(2)11(12(16)17)15-20(18,19)9-3-4-10(13)8(5-9)6-14/h3-5,7,11,15H,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyDEYZAQFMZFPIEA-LLVKDONJSA-N
MW300.31 g/mol
LogP1.08
Rot. Bonds5

About (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 79011250) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID79011250
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-7(2)11(12(16)17)15-20(18,19)9-3-4-10(13)8(5-9)6-14/h3-5,7,11,15H,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyDEYZAQFMZFPIEA-LLVKDONJSA-N
XLogP1.08
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 175237902
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935170
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
(2R)-2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
CID 120606796
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid (CID 79011250) is (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is DEYZAQFMZFPIEA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-7(2)11(12(16)17)15-20(18,19)9-3-4-10(13)8(5-9)6-14/h3-5,7,11,15H,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79011250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).