N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide

C27H31N3O3S — CID 46414341

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
SMILESCCC(CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C27H31N3O3S/c1-3-24(30-17-16-21-10-7-8-11-23(21)20-30)19-28-27(31)22-12-9-15-26(18-22)34(32,33)29(2)25-13-5-4-6-14-25/h4-15,18,24H,3,16-17,19-20H2,1-2H3,(H,28,31)
InChIKeyXEXGDYPVOZTAKY-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.08
Rot. Bonds8

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 46414341) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
PubChem CID46414341
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
SMILESCCC(CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C27H31N3O3S/c1-3-24(30-17-16-21-10-7-8-11-23(21)20-30)19-28-27(31)22-12-9-15-26(18-22)34(32,33)29(2)25-13-5-4-6-14-25/h4-15,18,24H,3,16-17,19-20H2,1-2H3,(H,28,31)
InChIKeyXEXGDYPVOZTAKY-UHFFFAOYSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N-[2-(methylamino)propyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 120831499
3-[methyl(phenyl)sulfamoyl]-N-[(2R)-2-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]propyl]benzamide
CID 92853144
3-[methyl(phenyl)sulfamoyl]-N-[2-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]propyl]benzamide
CID 4230999
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide
CID 55409457
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[2-(N-methylanilino)propyl]benzamide
CID 55708466
1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
CID 46414357
3-[methyl(phenyl)sulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 18532497
3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 52580759

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide (CID 46414341) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide is CCC(CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide?
The InChIKey is XEXGDYPVOZTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-3-24(30-17-16-21-10-7-8-11-23(21)20-30)19-28-27(31)22-12-9-15-26(18-22)34(32,33)29(2)25-13-5-4-6-14-25/h4-15,18,24H,3,16-17,19-20H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 46414341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).