methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate

C23H20ClNO4S — CID 58129155

IUPACmethyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4S/c1-29-23(26)17-8-6-16(7-9-17)22-14-18-4-2-3-5-19(18)15-25(22)30(27,28)21-12-10-20(24)11-13-21/h2-13,22H,14-15H2,1H3
InChIKeyUYZKPNPNCPHQKW-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.61
Rot. Bonds4

About methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate

methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate (PubChem CID 58129155) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate
PubChem CID58129155
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Namemethyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4S/c1-29-23(26)17-8-6-16(7-9-17)22-14-18-4-2-3-5-19(18)15-25(22)30(27,28)21-12-10-20(24)11-13-21/h2-13,22H,14-15H2,1H3
InChIKeyUYZKPNPNCPHQKW-UHFFFAOYSA-N
XLogP4.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate?
The IUPAC name of methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate (CID 58129155) is methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate is COC(=O)c1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate?
The InChIKey is UYZKPNPNCPHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c1-29-23(26)17-8-6-16(7-9-17)22-14-18-4-2-3-5-19(18)15-25(22)30(27,28)21-12-10-20(24)11-13-21/h2-13,22H,14-15H2,1H3.
What are the key properties of methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate?
methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate has a molecular weight of 441.94 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate is sourced from PubChem (CID 58129155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).