ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate

C14H17ClF3NO4S — CID 55854831

IUPACethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H17ClF3NO4S/c1-3-7-19(9-13(20)23-4-2)24(21,22)10-5-6-12(15)11(8-10)14(16,17)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOLANAKRXAQNBNE-UHFFFAOYSA-N
MW387.81 g/mol
LogP3.32
Rot. Bonds7

About ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate

ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate (PubChem CID 55854831) has the molecular formula C14H17ClF3NO4S and a molecular weight of 387.81 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
PubChem CID55854831
Molecular FormulaC14H17ClF3NO4S
Molecular Weight387.81 g/mol
Exact Mass387.05
IUPAC Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H17ClF3NO4S/c1-3-7-19(9-13(20)23-4-2)24(21,22)10-5-6-12(15)11(8-10)14(16,17)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOLANAKRXAQNBNE-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68745823
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
CID 78878000
N-(2-aminoethyl)-4-chloro-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 62687721
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-ethylamino]acetate
CID 78902028
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate (CID 55854831) is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate?
The InChIKey is OLANAKRXAQNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO4S/c1-3-7-19(9-13(20)23-4-2)24(21,22)10-5-6-12(15)11(8-10)14(16,17)18/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate?
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate has a molecular weight of 387.81 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate is sourced from PubChem (CID 55854831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).