(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

C20H23Cl2NO2S — CID 158122777

IUPAC(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C20H23Cl2NO2S/c1-3-4-8-26(24,25)16-7-5-6-14(9-16)18-12-23(2)13-19-17(18)10-15(21)11-20(19)22/h5-7,9-11,18H,3-4,8,12-13H2,1-2H3/t18-/m0/s1
InChIKeyOHDPRCLDYJOMBF-SFHVURJKSA-N
MW412.38 g/mol
LogP5.14
Rot. Bonds5

About (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 158122777) has the molecular formula C20H23Cl2NO2S and a molecular weight of 412.38 g/mol. Its IUPAC name is (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID158122777
Molecular FormulaC20H23Cl2NO2S
Molecular Weight412.38 g/mol
Exact Mass411.08
IUPAC Name(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C20H23Cl2NO2S/c1-3-4-8-26(24,25)16-7-5-6-14(9-16)18-12-23(2)13-19-17(18)10-15(21)11-20(19)22/h5-7,9-11,18H,3-4,8,12-13H2,1-2H3/t18-/m0/s1
InChIKeyOHDPRCLDYJOMBF-SFHVURJKSA-N
XLogP5.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one
CID 159964122
6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-3-one;6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-propoxyethoxy)ethoxy]hexan-3-one
CID 160523931
1-[3-[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]phenyl]-4-ethoxybutan-1-one
CID 159224222
6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one
CID 162166402
3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 90041157
2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine
CID 159647661
3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride
CID 135245016
7-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-4-oxoheptanamide
CID 159823733
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide
CID 158407211
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea
CID 158612817
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
1-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
CID 78122784

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 158122777) is (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is CCCCS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OHDPRCLDYJOMBF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23Cl2NO2S/c1-3-4-8-26(24,25)16-7-5-6-14(9-16)18-12-23(2)13-19-17(18)10-15(21)11-20(19)22/h5-7,9-11,18H,3-4,8,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 412.38 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 158122777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).