2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide

C9H17F3N2O4S — CID 63827588

IUPAC2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-19(16,17)5-2-7(13)8(15)14-3-4-18-6-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeyKVVAAEZHFINPFI-UHFFFAOYSA-N
MW306.31 g/mol
LogP-0.56
Rot. Bonds8

About 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide

2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (PubChem CID 63827588) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
PubChem CID63827588
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Name2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-19(16,17)5-2-7(13)8(15)14-3-4-18-6-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeyKVVAAEZHFINPFI-UHFFFAOYSA-N
XLogP-0.56
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide (CID 63827588) is 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is CS(=O)(=O)CCC(N)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The InChIKey is KVVAAEZHFINPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-19(16,17)5-2-7(13)8(15)14-3-4-18-6-9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide?
2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide has a molecular weight of 306.31 g/mol, XLogP of -0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide is sourced from PubChem (CID 63827588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).