methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate

C20H21F3N2O6S — CID 17481251

IUPACmethyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)ccc1OC
InChIInChI=1S/C20H21F3N2O6S/c1-30-16-8-7-13(11-14(16)19(27)31-2)12-24-18(26)9-10-25-32(28,29)17-6-4-3-5-15(17)20(21,22)23/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,26)
InChIKeyPYUSIGGQYOJXAU-UHFFFAOYSA-N
MW474.46 g/mol
LogP2.49
Rot. Bonds9

About methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate

methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate (PubChem CID 17481251) has the molecular formula C20H21F3N2O6S and a molecular weight of 474.46 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate
PubChem CID17481251
Molecular FormulaC20H21F3N2O6S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Namemethyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)ccc1OC
InChIInChI=1S/C20H21F3N2O6S/c1-30-16-8-7-13(11-14(16)19(27)31-2)12-24-18(26)9-10-25-32(28,29)17-6-4-3-5-15(17)20(21,22)23/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,26)
InChIKeyPYUSIGGQYOJXAU-UHFFFAOYSA-N
XLogP2.49
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

N-[(2-methylphenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 31251673
methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate
CID 100610786
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 55656360
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 5-(methanesulfonamidomethyl)-2-methoxybenzoate
CID 51179291
methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate
CID 27819912
methyl 5-[[4-(1H-indol-3-yl)butanoylamino]methyl]-2-methoxybenzoate
CID 51156523
methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate
CID 55413065
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
CID 27817613
N-[(3,5-dimethoxyphenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55577873
N-(4-methyl-2-pyridinyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17404636

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate (CID 17481251) is methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate?
The InChIKey is PYUSIGGQYOJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O6S/c1-30-16-8-7-13(11-14(16)19(27)31-2)12-24-18(26)9-10-25-32(28,29)17-6-4-3-5-15(17)20(21,22)23/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate?
methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate has a molecular weight of 474.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate is sourced from PubChem (CID 17481251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).