2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide

C9H17F3N2O4S — CID 54874270

IUPAC2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-19(17,18)5-2-7(13)8(16)14(3-4-15)6-9(10,11)12/h7,15H,2-6,13H2,1H3
InChIKeyBPEXSTQZIUQSHI-UHFFFAOYSA-N
MW306.31 g/mol
LogP-0.87
Rot. Bonds7

About 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide

2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 54874270) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID54874270
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Name2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-19(17,18)5-2-7(13)8(16)14(3-4-15)6-9(10,11)12/h7,15H,2-6,13H2,1H3
InChIKeyBPEXSTQZIUQSHI-UHFFFAOYSA-N
XLogP-0.87
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide (CID 54874270) is 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide is CS(=O)(=O)CCC(N)C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is BPEXSTQZIUQSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-19(17,18)5-2-7(13)8(16)14(3-4-15)6-9(10,11)12/h7,15H,2-6,13H2,1H3.
What are the key properties of 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide?
2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 306.31 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 54874270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).