ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid

C18H18Cl2F3NO7S — CID 67217704

IUPACethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1coc(CN(CC)S(=O)(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17Cl2NO5S.C2HF3O2/c1-3-19(9-12-8-11(10-24-12)16(20)23-4-2)25(21,22)15-13(17)6-5-7-14(15)18;3-2(4,5)1(6)7/h5-8,10H,3-4,9H2,1-2H3;(H,6,7)
InChIKeyHPNCURVVVCORBF-UHFFFAOYSA-N
MW520.31 g/mol
LogP4.61
Rot. Bonds7

About ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67217704) has the molecular formula C18H18Cl2F3NO7S and a molecular weight of 520.31 g/mol. Its IUPAC name is ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID67217704
Molecular FormulaC18H18Cl2F3NO7S
Molecular Weight520.31 g/mol
Exact Mass519.01
IUPAC Nameethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1coc(CN(CC)S(=O)(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17Cl2NO5S.C2HF3O2/c1-3-19(9-12-8-11(10-24-12)16(20)23-4-2)25(21,22)15-13(17)6-5-7-14(15)18;3-2(4,5)1(6)7/h5-8,10H,3-4,9H2,1-2H3;(H,6,7)
InChIKeyHPNCURVVVCORBF-UHFFFAOYSA-N
XLogP4.61
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid (CID 67217704) is ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1coc(CN(CC)S(=O)(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HPNCURVVVCORBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO5S.C2HF3O2/c1-3-19(9-12-8-11(10-24-12)16(20)23-4-2)25(21,22)15-13(17)6-5-7-14(15)18;3-2(4,5)1(6)7/h5-8,10H,3-4,9H2,1-2H3;(H,6,7).
What are the key properties of ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 520.31 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67217704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).