methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate

C18H17Cl2NO4S — CID 68982819

IUPACmethyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate
SMILESCOC(=O)C(C1CCc2ccccc2N1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-25-18(22)17(16-9-6-11-4-2-3-5-15(11)21-16)26(23,24)12-7-8-13(19)14(20)10-12/h2-5,7-8,10,16-17,21H,6,9H2,1H3
InChIKeyWOBVMKWTAGNMIL-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.74
Rot. Bonds4

About methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate

methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate (PubChem CID 68982819) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate
PubChem CID68982819
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Namemethyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate
SMILESCOC(=O)C(C1CCc2ccccc2N1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-25-18(22)17(16-9-6-11-4-2-3-5-15(11)21-16)26(23,24)12-7-8-13(19)14(20)10-12/h2-5,7-8,10,16-17,21H,6,9H2,1H3
InChIKeyWOBVMKWTAGNMIL-UHFFFAOYSA-N
XLogP3.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate (CID 68982819) is methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate is COC(=O)C(C1CCc2ccccc2N1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate?
The InChIKey is WOBVMKWTAGNMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-25-18(22)17(16-9-6-11-4-2-3-5-15(11)21-16)26(23,24)12-7-8-13(19)14(20)10-12/h2-5,7-8,10,16-17,21H,6,9H2,1H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate?
methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate has a molecular weight of 414.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)sulfonyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)acetate is sourced from PubChem (CID 68982819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).