3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid

C13H17F3N2O5S — CID 8642094

IUPAC3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O5S/c1-18(7-2-8-24(20,21)22)9-12(19)17-10-3-5-11(6-4-10)23-13(14,15)16/h3-6H,2,7-9H2,1H3,(H,17,19)(H,20,21,22)
InChIKeyKMDOQFXBUXSWQI-UHFFFAOYSA-N
MW370.35 g/mol
LogP1.73
Rot. Bonds8

About 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid

3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid (PubChem CID 8642094) has the molecular formula C13H17F3N2O5S and a molecular weight of 370.35 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid
PubChem CID8642094
Molecular FormulaC13H17F3N2O5S
Molecular Weight370.35 g/mol
Exact Mass370.08
IUPAC Name3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O5S/c1-18(7-2-8-24(20,21)22)9-12(19)17-10-3-5-11(6-4-10)23-13(14,15)16/h3-6H,2,7-9H2,1H3,(H,17,19)(H,20,21,22)
InChIKeyKMDOQFXBUXSWQI-UHFFFAOYSA-N
XLogP1.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]acetamide
CID 31390122
2-[methyl-[2-(methylcarbamoylamino)-2-oxoethyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366154
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2699943
2-[methyl-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8710734
2-[benzenesulfonyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 26944736
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8584003
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7957178
2-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366090
2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366505
2-[cycloheptyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16577681
2-[cyclohexyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide chloride
CID 53351089
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2698960

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid (CID 8642094) is 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)CC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid?
The InChIKey is KMDOQFXBUXSWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O5S/c1-18(7-2-8-24(20,21)22)9-12(19)17-10-3-5-11(6-4-10)23-13(14,15)16/h3-6H,2,7-9H2,1H3,(H,17,19)(H,20,21,22).
What are the key properties of 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid?
3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid has a molecular weight of 370.35 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 8642094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).