methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate

C17H14Cl2F3NO5S2 — CID 67972056

IUPACmethyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H14Cl2F3NO5S2/c1-28-16(24)6-7-29(25)15-5-2-10(18)8-14(15)23-30(26,27)11-3-4-13(19)12(9-11)17(20,21)22/h2-5,8-9,23H,6-7H2,1H3
InChIKeyAMXMLNSAUDZKRG-UHFFFAOYSA-N
MW504.34 g/mol
LogP4.48
Rot. Bonds7

About methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate

methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate (PubChem CID 67972056) has the molecular formula C17H14Cl2F3NO5S2 and a molecular weight of 504.34 g/mol. Its IUPAC name is methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate
PubChem CID67972056
Molecular FormulaC17H14Cl2F3NO5S2
Molecular Weight504.34 g/mol
Exact Mass502.96
IUPAC Namemethyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H14Cl2F3NO5S2/c1-28-16(24)6-7-29(25)15-5-2-10(18)8-14(15)23-30(26,27)11-3-4-13(19)12(9-11)17(20,21)22/h2-5,8-9,23H,6-7H2,1H3
InChIKeyAMXMLNSAUDZKRG-UHFFFAOYSA-N
XLogP4.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate?
The IUPAC name of methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate (CID 67972056) is methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate.
What is the SMILES notation for methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate?
The canonical SMILES for methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate is COC(=O)CCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate?
The InChIKey is AMXMLNSAUDZKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO5S2/c1-28-16(24)6-7-29(25)15-5-2-10(18)8-14(15)23-30(26,27)11-3-4-13(19)12(9-11)17(20,21)22/h2-5,8-9,23H,6-7H2,1H3.
What are the key properties of methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate?
methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate has a molecular weight of 504.34 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanoate is sourced from PubChem (CID 67972056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).