[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

C23H20ClFN2O5S — CID 69441033

IUPAC[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(Cl)cc3)cc1)[C@@H]2OC(N)=O
InChIInChI=1S/C23H20ClFN2O5S/c1-14-2-11-20(25)21-19(14)12-13-27(22(21)32-23(26)28)33(29,30)18-9-7-17(8-10-18)31-16-5-3-15(24)4-6-16/h2-11,22H,12-13H2,1H3,(H2,26,28)/t22-/m1/s1
InChIKeyXYERYOXQEUAVKC-JOCHJYFZSA-N
MW490.94 g/mol
LogP4.92
Rot. Bonds5

About [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (PubChem CID 69441033) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.

Molecular Properties

Compound Name[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
PubChem CID69441033
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(Cl)cc3)cc1)[C@@H]2OC(N)=O
InChIInChI=1S/C23H20ClFN2O5S/c1-14-2-11-20(25)21-19(14)12-13-27(22(21)32-23(26)28)33(29,30)18-9-7-17(8-10-18)31-16-5-3-15(24)4-6-16/h2-11,22H,12-13H2,1H3,(H2,26,28)/t22-/m1/s1
InChIKeyXYERYOXQEUAVKC-JOCHJYFZSA-N
XLogP4.92
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The IUPAC name of [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (CID 69441033) is [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.
What is the SMILES notation for [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The canonical SMILES for [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is Cc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(Cl)cc3)cc1)[C@@H]2OC(N)=O.
What is the InChIKey of [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The InChIKey is XYERYOXQEUAVKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c1-14-2-11-20(25)21-19(14)12-13-27(22(21)32-23(26)28)33(29,30)18-9-7-17(8-10-18)31-16-5-3-15(24)4-6-16/h2-11,22H,12-13H2,1H3,(H2,26,28)/t22-/m1/s1.
What are the key properties of [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate has a molecular weight of 490.94 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is sourced from PubChem (CID 69441033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).