[1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

C11H9ClF3NO5S — CID 91704906

IUPAC[1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClF3NO5S/c1-6(21-10(18)11(13,14)15)9(17)16-22(19,20)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,16,17)
InChIKeyXJVUBPGZNBCJIR-UHFFFAOYSA-N
MW359.71 g/mol
LogP1.64
Rot. Bonds4

About [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

[1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 91704906) has the molecular formula C11H9ClF3NO5S and a molecular weight of 359.71 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID91704906
Molecular FormulaC11H9ClF3NO5S
Molecular Weight359.71 g/mol
Exact Mass358.98
IUPAC Name[1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClF3NO5S/c1-6(21-10(18)11(13,14)15)9(17)16-22(19,20)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,16,17)
InChIKeyXJVUBPGZNBCJIR-UHFFFAOYSA-N
XLogP1.64
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.71
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-((4-Chlorophenyl)sulfonyl)-N-methylglycine 2-amino-2-oxoethyl ester
CID 2429069
4-Chloro-N-(2-hydroxypropionyl)-benzenesulfonamide
CID 3823677
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2438227
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2570657
4-Chloro-N-(2-hydroxypropionyl)-benzenesulfonamide, O-methyl-
CID 47347573
4-Chloro-N-(2-hydroxypropionyl)-benzenesulfonamide, O-acetyl-
CID 91691714
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7414351
(2-Amino-2-oxoethyl) 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7414379
Propan-2-yl 3-[(4-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 47121966
N-(4-chloro-2-fluorophenyl)sulfonyl-1,4-dioxane-2-carboxamide
CID 47422468
N-(4-chloro-2-fluorophenyl)sulfonyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 48488145
2-but-3-enoxy-N-(4-chloro-2-fluorophenyl)sulfonylpropanamide
CID 53593147

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 91704906) is [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)C(=O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XJVUBPGZNBCJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO5S/c1-6(21-10(18)11(13,14)15)9(17)16-22(19,20)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,16,17).
What are the key properties of [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
[1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 359.71 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)sulfonylamino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91704906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).