ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate

C17H16F3NO4S — CID 3303534

IUPACethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H16F3NO4S/c1-2-25-16(22)11-12-3-7-14(8-4-12)21-26(23,24)15-9-5-13(6-10-15)17(18,19)20/h3-10,21H,2,11H2,1H3
InChIKeyIKJRLFZCXKXVLO-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.61
Rot. Bonds6

About ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate

ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate (PubChem CID 3303534) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
PubChem CID3303534
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Nameethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H16F3NO4S/c1-2-25-16(22)11-12-3-7-14(8-4-12)21-26(23,24)15-9-5-13(6-10-15)17(18,19)20/h3-10,21H,2,11H2,1H3
InChIKeyIKJRLFZCXKXVLO-UHFFFAOYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate (CID 3303534) is ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
The InChIKey is IKJRLFZCXKXVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-2-25-16(22)11-12-3-7-14(8-4-12)21-26(23,24)15-9-5-13(6-10-15)17(18,19)20/h3-10,21H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate has a molecular weight of 387.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate is sourced from PubChem (CID 3303534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).