4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide

C22H28ClN3O3S — CID 55610871

IUPAC4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
SMILESCCC(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28ClN3O3S/c1-4-19(26-12-11-16-7-5-6-8-18(16)15-26)14-24-22(27)17-9-10-20(23)21(13-17)30(28,29)25(2)3/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,24,27)
InChIKeyHYGSQWCKPVXSHO-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.16
Rot. Bonds7

About 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 55610871) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID55610871
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
SMILESCCC(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28ClN3O3S/c1-4-19(26-12-11-16-7-5-6-8-18(16)15-26)14-24-22(27)17-9-10-20(23)21(13-17)30(28,29)25(2)3/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,24,27)
InChIKeyHYGSQWCKPVXSHO-UHFFFAOYSA-N
XLogP3.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46414341
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248339
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
CID 46414327
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
4-chloro-3-(dimethylsulfamoyl)-N-(2-ethylhexyl)benzamide
CID 55334750
4-chloro-3-(dimethylsulfamoyl)-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]benzamide
CID 55642370
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
CID 37496622
2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610832

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide (CID 55610871) is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide is CCC(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is HYGSQWCKPVXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-4-19(26-12-11-16-7-5-6-8-18(16)15-26)14-24-22(27)17-9-10-20(23)21(13-17)30(28,29)25(2)3/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,24,27).
What are the key properties of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide?
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 450.00 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 55610871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).