[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate

C16H15ClF3N3O6S — CID 55502691

IUPAC[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCc1cc(NC(=O)C(C)OC(=O)CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)on1
InChIInChI=1S/C16H15ClF3N3O6S/c1-8-5-13(29-23-8)22-15(25)9(2)28-14(24)7-21-30(26,27)12-6-10(16(18,19)20)3-4-11(12)17/h3-6,9,21H,7H2,1-2H3,(H,22,25)
InChIKeyXWENMFWBHBGFKW-UHFFFAOYSA-N
MW469.83 g/mol
LogP2.50
Rot. Bonds7

About [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 55502691) has the molecular formula C16H15ClF3N3O6S and a molecular weight of 469.83 g/mol. Its IUPAC name is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID55502691
Molecular FormulaC16H15ClF3N3O6S
Molecular Weight469.83 g/mol
Exact Mass469.03
IUPAC Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCc1cc(NC(=O)C(C)OC(=O)CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)on1
InChIInChI=1S/C16H15ClF3N3O6S/c1-8-5-13(29-23-8)22-15(25)9(2)28-14(24)7-21-30(26,27)12-6-10(16(18,19)20)3-4-11(12)17/h3-6,9,21H,7H2,1-2H3,(H,22,25)
InChIKeyXWENMFWBHBGFKW-UHFFFAOYSA-N
XLogP2.50
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.83
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
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CID 46621713
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
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[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 46688247
N-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 3824070
N-(2-bromoprop-2-enyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 113465018
[2-(cyclopropylamino)-2-oxoethyl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 2097178
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 4984455
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-ethylpropanamide
CID 8802505
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
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Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 55502691) is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate is Cc1cc(NC(=O)C(C)OC(=O)CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)on1.
What is the InChIKey of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is XWENMFWBHBGFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O6S/c1-8-5-13(29-23-8)22-15(25)9(2)28-14(24)7-21-30(26,27)12-6-10(16(18,19)20)3-4-11(12)17/h3-6,9,21H,7H2,1-2H3,(H,22,25).
What are the key properties of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 469.83 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 55502691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).