N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide

C24H32N4O4S — CID 167891994

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide
SMILESCC(NC(=O)C(=O)NCC(C)N1CCc2ccccc2C1)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C24H32N4O4S/c1-17(28-13-12-19-8-5-6-9-21(19)16-28)15-25-23(29)24(30)26-18(2)20-10-7-11-22(14-20)33(31,32)27(3)4/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyRXMHFBUJEGZIBV-UHFFFAOYSA-N
MW472.61 g/mol
LogP1.68
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide (PubChem CID 167891994) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide
PubChem CID167891994
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide
SMILESCC(NC(=O)C(=O)NCC(C)N1CCc2ccccc2C1)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C24H32N4O4S/c1-17(28-13-12-19-8-5-6-9-21(19)16-28)15-25-23(29)24(30)26-18(2)20-10-7-11-22(14-20)33(31,32)27(3)4/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyRXMHFBUJEGZIBV-UHFFFAOYSA-N
XLogP1.68
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996913
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 78860474
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 7525901
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[4-[(1R)-1-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 33416667
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide
CID 134006875
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylfuran-3-carboxamide
CID 32924591
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365334

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide (CID 167891994) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide is CC(NC(=O)C(=O)NCC(C)N1CCc2ccccc2C1)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide?
The InChIKey is RXMHFBUJEGZIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-17(28-13-12-19-8-5-6-9-21(19)16-28)15-25-23(29)24(30)26-18(2)20-10-7-11-22(14-20)33(31,32)27(3)4/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide has a molecular weight of 472.61 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-[1-[3-(dimethylsulfamoyl)phenyl]ethyl]oxamide is sourced from PubChem (CID 167891994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).