2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide

C12H17FN2O3S — CID 43708226

IUPAC2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17FN2O3S/c1-7(2)11(14)12(16)15-10-6-8(19(3,17)18)4-5-9(10)13/h4-7,11H,14H2,1-3H3,(H,15,16)
InChIKeyIZRCDBLWFMQKSE-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.15
Rot. Bonds4

About 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide

2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide (PubChem CID 43708226) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide
PubChem CID43708226
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17FN2O3S/c1-7(2)11(14)12(16)15-10-6-8(19(3,17)18)4-5-9(10)13/h4-7,11H,14H2,1-3H3,(H,15,16)
InChIKeyIZRCDBLWFMQKSE-UHFFFAOYSA-N
XLogP1.15
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide (CID 43708226) is 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide is CC(C)C(N)C(=O)Nc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide?
The InChIKey is IZRCDBLWFMQKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-7(2)11(14)12(16)15-10-6-8(19(3,17)18)4-5-9(10)13/h4-7,11H,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide?
2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide has a molecular weight of 288.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylbutanamide is sourced from PubChem (CID 43708226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).