2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide

C12H16F2N2O3S — CID 103586036

IUPAC2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
SMILESCc1cc(F)c(NC(=O)C(N)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C12H16F2N2O3S/c1-7-5-9(14)11(6-8(7)13)16-12(17)10(15)3-4-20(2,18)19/h5-6,10H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyKZACXQATKGLJSS-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.97
Rot. Bonds5

About 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide

2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide (PubChem CID 103586036) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
PubChem CID103586036
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
SMILESCc1cc(F)c(NC(=O)C(N)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C12H16F2N2O3S/c1-7-5-9(14)11(6-8(7)13)16-12(17)10(15)3-4-20(2,18)19/h5-6,10H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyKZACXQATKGLJSS-UHFFFAOYSA-N
XLogP0.97
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
CID 43712537
(2S)-2-amino-N-(2,5-difluoro-4-methylphenyl)-3-phenylpropanamide
CID 103586069
2-amino-N-(4-bromo-2,6-difluorophenyl)-4-methylsulfonylbutanamide
CID 65469928
2-amino-N-(2-chloro-5-fluorophenyl)-4-methylsulfonylbutanamide
CID 103827501
2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide
CID 43097188
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-N-(2-chloro-4-iodophenyl)-4-methylsulfonylbutanamide
CID 43713313
2-amino-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955895
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
2-amino-N-(2-hydroxy-4-nitrophenyl)-4-methylsulfonylbutanamide
CID 107744189
2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfonylbutanamide
CID 107600024

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide (CID 103586036) is 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide is Cc1cc(F)c(NC(=O)C(N)CCS(C)(=O)=O)cc1F.
What is the InChIKey of 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
The InChIKey is KZACXQATKGLJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-7-5-9(14)11(6-8(7)13)16-12(17)10(15)3-4-20(2,18)19/h5-6,10H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide has a molecular weight of 306.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 103586036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).