methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

C11H12F3NO5S — CID 60726679

IUPACmethyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c1-7(10(16)19-2)15-21(17,18)9-5-3-4-8(6-9)20-11(12,13)14/h3-7,15H,1-2H3
InChIKeyATGYOJAGDDMNIU-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (PubChem CID 60726679) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
PubChem CID60726679
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Namemethyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c1-7(10(16)19-2)15-21(17,18)9-5-3-4-8(6-9)20-11(12,13)14/h3-7,15H,1-2H3
InChIKeyATGYOJAGDDMNIU-UHFFFAOYSA-N
XLogP1.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 115755279
2-methyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 61263224
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 119981759
3,5-dimethoxy-N'-[3-(trifluoromethoxy)phenyl]sulfonylbenzohydrazide
CID 24662326
N-(3-acetylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31688238
3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 34112734
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 62659680
2,2-dimethyl-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 24662948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (CID 60726679) is methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The InChIKey is ATGYOJAGDDMNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-7(10(16)19-2)15-21(17,18)9-5-3-4-8(6-9)20-11(12,13)14/h3-7,15H,1-2H3.
What are the key properties of methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate has a molecular weight of 327.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 60726679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).