methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate

C24H28Cl2N2O6S — CID 67460026

IUPACmethyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)S(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C24H28Cl2N2O6S/c1-27-14-20(19-12-17(25)13-22(26)21(19)15-27)16-4-6-18(7-5-16)35(31,32)28(10-8-23(29)33-2)11-9-24(30)34-3/h4-7,12-13,20H,8-11,14-15H2,1-3H3
InChIKeyBXSHWYGSTBPFAJ-UHFFFAOYSA-N
MW543.47 g/mol
LogP3.69
Rot. Bonds9

About methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 67460026) has the molecular formula C24H28Cl2N2O6S and a molecular weight of 543.47 g/mol. Its IUPAC name is methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID67460026
Molecular FormulaC24H28Cl2N2O6S
Molecular Weight543.47 g/mol
Exact Mass542.10
IUPAC Namemethyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)S(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C24H28Cl2N2O6S/c1-27-14-20(19-12-17(25)13-22(26)21(19)15-27)16-4-6-18(7-5-16)35(31,32)28(10-8-23(29)33-2)11-9-24(30)34-3/h4-7,12-13,20H,8-11,14-15H2,1-3H3
InChIKeyBXSHWYGSTBPFAJ-UHFFFAOYSA-N
XLogP3.69
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747
N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide
CID 89051571
ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate
CID 70906015
N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]acetamide
CID 148921097
[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]methylphosphonic acid
CID 67461069
4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide
CID 70912751
[4-[[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]methyl]phenyl]methyl-hydroxy-oxophosphanium
CID 135244860
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
CID 68886429
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide
CID 157335846

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of 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) is methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCC(=O)OC)S(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is BXSHWYGSTBPFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O6S/c1-27-14-20(19-12-17(25)13-22(26)21(19)15-27)16-4-6-18(7-5-16)35(31,32)28(10-8-23(29)33-2)11-9-24(30)34-3/h4-7,12-13,20H,8-11,14-15H2,1-3H3.
What are the key properties of methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 543.47 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 67460026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).