dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate

C22H24Cl2N2O6S — CID 70906016

IUPACdimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)C(=O)OC
InChIInChI=1S/C22H24Cl2N2O6S/c1-26-11-17(16-8-14(23)9-19(24)18(16)12-26)13-5-4-6-15(7-13)33(29,30)25-20(22(28)32-3)10-21(27)31-2/h4-9,17,20,25H,10-12H2,1-3H3
InChIKeyCVWGJEXIIKFNCO-UHFFFAOYSA-N
MW515.42 g/mol
LogP2.95
Rot. Bonds7

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

dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate (PubChem CID 70906016) has the molecular formula C22H24Cl2N2O6S and a molecular weight of 515.42 g/mol. Its IUPAC name is dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate
PubChem CID70906016
Molecular FormulaC22H24Cl2N2O6S
Molecular Weight515.42 g/mol
Exact Mass514.07
IUPAC Namedimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)C(=O)OC
InChIInChI=1S/C22H24Cl2N2O6S/c1-26-11-17(16-8-14(23)9-19(24)18(16)12-26)13-5-4-6-15(7-13)33(29,30)25-20(22(28)32-3)10-21(27)31-2/h4-9,17,20,25H,10-12H2,1-3H3
InChIKeyCVWGJEXIIKFNCO-UHFFFAOYSA-N
XLogP2.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate with MolForge

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Related Compounds

2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 142709942
(2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 118218220
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
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
2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide
CID 175691010
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide
CID 70912879
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 118011678
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide
CID 70876801
(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 158122777
methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 67460026
[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid
CID 67461069
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate?
The IUPAC name of dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate (CID 70906016) is dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate.
What is the SMILES notation for dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate?
The canonical SMILES for dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate is COC(=O)CC(NS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate?
The InChIKey is CVWGJEXIIKFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O6S/c1-26-11-17(16-8-14(23)9-19(24)18(16)12-26)13-5-4-6-15(7-13)33(29,30)25-20(22(28)32-3)10-21(27)31-2/h4-9,17,20,25H,10-12H2,1-3H3.
What are the key properties of dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate?
dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate has a molecular weight of 515.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate is sourced from PubChem (CID 70906016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).