2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide

C12H17FN2O3S — CID 24699608

IUPAC2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
SMILESCc1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C12H17FN2O3S/c1-8-3-4-9(7-10(8)13)15-12(16)11(14)5-6-19(2,17)18/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyCWOLLIGJTUXUDS-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.83
Rot. Bonds5

About 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide

2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide (PubChem CID 24699608) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
PubChem CID24699608
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
SMILESCc1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C12H17FN2O3S/c1-8-3-4-9(7-10(8)13)15-12(16)11(14)5-6-19(2,17)18/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyCWOLLIGJTUXUDS-UHFFFAOYSA-N
XLogP0.83
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 103830895
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 103586036
2-amino-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955895
2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
CID 43101338
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955890
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
2-amino-4-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 43620690
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
CID 43101935
2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
CID 119956534
2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
CID 43712537

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide (CID 24699608) is 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide is Cc1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1F.
What is the InChIKey of 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
The InChIKey is CWOLLIGJTUXUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8-3-4-9(7-10(8)13)15-12(16)11(14)5-6-19(2,17)18/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide?
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide has a molecular weight of 288.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 24699608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).