2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide

C9H17F3N2O3S — CID 113288499

IUPAC2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3S/c1-18(16,17)6-3-7(13)8(15)14-5-2-4-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeyBZPXJWBNTKWMFH-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.21
Rot. Bonds7

About 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide

2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide (PubChem CID 113288499) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide
PubChem CID113288499
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Name2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O3S/c1-18(16,17)6-3-7(13)8(15)14-5-2-4-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeyBZPXJWBNTKWMFH-UHFFFAOYSA-N
XLogP0.21
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide (CID 113288499) is 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide is CS(=O)(=O)CCC(N)C(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide?
The InChIKey is BZPXJWBNTKWMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O3S/c1-18(16,17)6-3-7(13)8(15)14-5-2-4-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide?
2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide has a molecular weight of 290.31 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-(4,4,4-trifluorobutyl)butanamide is sourced from PubChem (CID 113288499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).