ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate

C17H17ClF3NO5S — CID 3822703

IUPACethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H17ClF3NO5S/c1-2-26-16(23)7-8-22(11-13-4-3-9-27-13)28(24,25)15-10-12(17(19,20)21)5-6-14(15)18/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyGWSXVFQHDZNOHB-UHFFFAOYSA-N
MW439.84 g/mol
LogP4.10
Rot. Bonds8

About ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate

ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate (PubChem CID 3822703) has the molecular formula C17H17ClF3NO5S and a molecular weight of 439.84 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate
PubChem CID3822703
Molecular FormulaC17H17ClF3NO5S
Molecular Weight439.84 g/mol
Exact Mass439.05
IUPAC Nameethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H17ClF3NO5S/c1-2-26-16(23)7-8-22(11-13-4-3-9-27-13)28(24,25)15-10-12(17(19,20)21)5-6-14(15)18/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyGWSXVFQHDZNOHB-UHFFFAOYSA-N
XLogP4.10
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate (CID 3822703) is ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate?
The InChIKey is GWSXVFQHDZNOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO5S/c1-2-26-16(23)7-8-22(11-13-4-3-9-27-13)28(24,25)15-10-12(17(19,20)21)5-6-14(15)18/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate has a molecular weight of 439.84 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3822703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).