N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide

C18H20Cl2N2O2S — CID 10111513

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C18H20Cl2N2O2S/c1-3-25(23,24)21-14-6-4-5-12(7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3
InChIKeyDVRWATLEBPGVKE-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.33
Rot. Bonds4

About N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 10111513) has the molecular formula C18H20Cl2N2O2S and a molecular weight of 399.34 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID10111513
Molecular FormulaC18H20Cl2N2O2S
Molecular Weight399.34 g/mol
Exact Mass398.06
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C18H20Cl2N2O2S/c1-3-25(23,24)21-14-6-4-5-12(7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3
InChIKeyDVRWATLEBPGVKE-UHFFFAOYSA-N
XLogP4.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide (CID 10111513) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is DVRWATLEBPGVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2S/c1-3-25(23,24)21-14-6-4-5-12(7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3.
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 399.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 10111513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).