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

C18H20Cl2N2O2S — CID 10179026

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C18H20Cl2N2O2S/c1-3-25(23,24)21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3
InChIKeyCUMPRBLVHDOHMH-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.33
Rot. Bonds4

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

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 10179026) has the molecular formula C18H20Cl2N2O2S and a molecular weight of 399.34 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID10179026
Molecular FormulaC18H20Cl2N2O2S
Molecular Weight399.34 g/mol
Exact Mass398.06
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C18H20Cl2N2O2S/c1-3-25(23,24)21-14-6-4-12(5-7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3
InChIKeyCUMPRBLVHDOHMH-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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Related Compounds

N-(2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)cyclopropanesulfonamide
CID 46216704
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isopentylpiperidine-3-sulfonamide
CID 46216705
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isobutylpiperidine-3-sulfonamide
CID 46216706
N-(((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methyl)propane-1-sulfonamide
CID 46229827
N-(((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methyl)cyclopropanesulfonamide
CID 46229828
N-(2-(1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)cyclopropanesulfonamide
CID 46229971
(3R,6S)-1-(4-chlorophenyl)-N-cyclohexyl-6-(2,4-dichlorophenyl)piperidine-3-sulfonamide
CID 46230124
2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid
CID 67460133
2-(N-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfamoylamino)ethylphosphonic acid
CID 67460129
1-(2-chlorophenyl)-N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)methanesulfonamide
CID 16837764
1-(3-chlorophenyl)-N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)methanesulfonamide
CID 16837765
1-(4-chlorophenyl)-N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16943973

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide (CID 10179026) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is CUMPRBLVHDOHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2S/c1-3-25(23,24)21-14-6-4-12(5-7-14)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-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[4-(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-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 10179026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).