3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate

C15H18F6N2O9S2 — CID 158145520

IUPAC3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate
SMILESCN(C)CCNC(=O)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(=O)O)c1.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O6S.C2H3F3O3S/c1-18(2)4-3-17-11(19)8-5-9(12(20)21)7-10(6-8)24-25(22,23)13(14,15)16;1-8-9(6,7)2(3,4)5/h5-7H,3-4H2,1-2H3,(H,17,19)(H,20,21);1H3
InChIKeyFULVDYGIFDESMR-UHFFFAOYSA-N
MW548.44 g/mol
LogP1.39
Rot. Bonds8

About 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate

3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate (PubChem CID 158145520) has the molecular formula C15H18F6N2O9S2 and a molecular weight of 548.44 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate
PubChem CID158145520
Molecular FormulaC15H18F6N2O9S2
Molecular Weight548.44 g/mol
Exact Mass548.04
IUPAC Name3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate
SMILESCN(C)CCNC(=O)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(=O)O)c1.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O6S.C2H3F3O3S/c1-18(2)4-3-17-11(19)8-5-9(12(20)21)7-10(6-8)24-25(22,23)13(14,15)16;1-8-9(6,7)2(3,4)5/h5-7H,3-4H2,1-2H3,(H,17,19)(H,20,21);1H3
InChIKeyFULVDYGIFDESMR-UHFFFAOYSA-N
XLogP1.39
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide
CID 172646665
N-[2-[2-(dimethylamino)ethyl-methylsulfonylamino]ethyl]-3-methoxybenzamide
CID 113066241
N-[2-(dimethylamino)ethyl]-3,4,5-triethoxybenzamide
CID 756601
N-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)anilino]benzamide
CID 66550469
1-N-[2-(dimethylamino)ethyl]-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053233
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
N-[2-(dimethylamino)ethyl]-2,4,6-trimethoxybenzamide
CID 110764619
5-N-[2-(dimethylamino)ethyl]-3-N-propylpyridine-3,5-dicarboxamide
CID 109101145
N-[2-(dimethylamino)ethyl]-4-(methylamino)-3-(trifluoromethyl)benzamide
CID 62171664
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
3-amino-N-[4-(dimethylamino)butyl]-5-methoxybenzamide
CID 81090806
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 3593898

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate?
The IUPAC name of 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate (CID 158145520) is 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate.
What is the SMILES notation for 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate?
The canonical SMILES for 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate is CN(C)CCNC(=O)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(=O)O)c1.COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate?
The InChIKey is FULVDYGIFDESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O6S.C2H3F3O3S/c1-18(2)4-3-17-11(19)8-5-9(12(20)21)7-10(6-8)24-25(22,23)13(14,15)16;1-8-9(6,7)2(3,4)5/h5-7H,3-4H2,1-2H3,(H,17,19)(H,20,21);1H3.
What are the key properties of 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate?
3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate has a molecular weight of 548.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate is sourced from PubChem (CID 158145520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).