4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide

C19H16F3N3O7S — CID 55757869

IUPAC4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C19H16F3N3O7S/c1-30-14-5-11(6-15(31-2)17(14)32-9-16(24)26)18(27)25-33(28,29)12-4-3-10(8-23)13(7-12)19(20,21)22/h3-7H,9H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyFGQAXCVMTOEAGR-UHFFFAOYSA-N
MW487.41 g/mol
LogP1.58
Rot. Bonds8

About 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide

4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide (PubChem CID 55757869) has the molecular formula C19H16F3N3O7S and a molecular weight of 487.41 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide
PubChem CID55757869
Molecular FormulaC19H16F3N3O7S
Molecular Weight487.41 g/mol
Exact Mass487.07
IUPAC Name4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C19H16F3N3O7S/c1-30-14-5-11(6-15(31-2)17(14)32-9-16(24)26)18(27)25-33(28,29)12-4-3-10(8-23)13(7-12)19(20,21)22/h3-7H,9H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyFGQAXCVMTOEAGR-UHFFFAOYSA-N
XLogP1.58
TPSA157.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide (CID 55757869) is 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc(OC)c1OCC(N)=O.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide?
The InChIKey is FGQAXCVMTOEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O7S/c1-30-14-5-11(6-15(31-2)17(14)32-9-16(24)26)18(27)25-33(28,29)12-4-3-10(8-23)13(7-12)19(20,21)22/h3-7H,9H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide?
4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide has a molecular weight of 487.41 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide is sourced from PubChem (CID 55757869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).