(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C17H14Cl2F3NO4S — CID 2382756

IUPAC(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2F3NO4S/c18-14-5-2-6-15(19)13(14)10-27-16(24)7-8-23-28(25,26)12-4-1-3-11(9-12)17(20,21)22/h1-6,9,23H,7-8,10H2
InChIKeyAVFFXPUYWYJOJW-UHFFFAOYSA-N
MW456.27 g/mol
LogP4.42
Rot. Bonds7

About (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 2382756) has the molecular formula C17H14Cl2F3NO4S and a molecular weight of 456.27 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID2382756
Molecular FormulaC17H14Cl2F3NO4S
Molecular Weight456.27 g/mol
Exact Mass455.00
IUPAC Name(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2F3NO4S/c18-14-5-2-6-15(19)13(14)10-27-16(24)7-8-23-28(25,26)12-4-1-3-11(9-12)17(20,21)22/h1-6,9,23H,7-8,10H2
InChIKeyAVFFXPUYWYJOJW-UHFFFAOYSA-N
XLogP4.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42965943
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
(2-chloro-6-fluorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 8574868
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
[2-(2-acetylanilino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601036
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601065
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43014578
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
(2-chlorophenyl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 33147731

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 2382756) is (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is AVFFXPUYWYJOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO4S/c18-14-5-2-6-15(19)13(14)10-27-16(24)7-8-23-28(25,26)12-4-1-3-11(9-12)17(20,21)22/h1-6,9,23H,7-8,10H2.
What are the key properties of (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 456.27 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 2382756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).