2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C9H11F3N2O3S2 — CID 106784634

IUPAC2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S2/c1-19(16,17)3-2-5(13)7(15)6-4-14-8(18-6)9(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyAGKLKRYJWLHITR-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.11
Rot. Bonds5

About 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106784634) has the molecular formula C9H11F3N2O3S2 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106784634
Molecular FormulaC9H11F3N2O3S2
Molecular Weight316.33 g/mol
Exact Mass316.02
IUPAC Name2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S2/c1-19(16,17)3-2-5(13)7(15)6-4-14-8(18-6)9(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyAGKLKRYJWLHITR-UHFFFAOYSA-N
XLogP1.11
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-1-one
CID 106784643
3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
2-amino-2-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784750
2-ethoxy-3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782649
2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
CID 116551916
2-(tert-butylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784739
3-(dimethylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782611
2-amino-4-methylsulfonyl-1-pyrazin-2-ylbutan-1-one
CID 116552025
2-[4-(aminomethyl)triazol-1-yl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106784772
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782474
4-(methylamino)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784647
3-methylsulfonyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine
CID 43651679

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106784634) is 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CS(=O)(=O)CCC(N)C(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is AGKLKRYJWLHITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S2/c1-19(16,17)3-2-5(13)7(15)6-4-14-8(18-6)9(10,11)12/h4-5H,2-3,13H2,1H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 316.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106784634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).