3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide

C22H28ClN3O3S — CID 55636249

IUPAC3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide
SMILESCCC(CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28ClN3O3S/c1-2-20(26-13-11-17-6-3-4-7-18(17)16-26)15-24-22(27)10-12-25-30(28,29)21-9-5-8-19(23)14-21/h3-9,14,20,25H,2,10-13,15-16H2,1H3,(H,24,27)
InChIKeySEAZANPESMHKCO-UHFFFAOYSA-N
MW450.00 g/mol
LogP2.96
Rot. Bonds9

About 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide

3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide (PubChem CID 55636249) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide
PubChem CID55636249
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide
SMILESCCC(CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28ClN3O3S/c1-2-20(26-13-11-17-6-3-4-7-18(17)16-26)15-24-22(27)10-12-25-30(28,29)21-9-5-8-19(23)14-21/h3-9,14,20,25H,2,10-13,15-16H2,1H3,(H,24,27)
InChIKeySEAZANPESMHKCO-UHFFFAOYSA-N
XLogP2.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610832
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentyl]butanamide
CID 110403747
3-[(3-chlorophenyl)sulfonylamino]-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]propanamide
CID 55834250
3-[(3-chlorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 27648389
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46414341
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
CID 46414357
3-[(3-chlorophenyl)sulfonylamino]-N-(2-phenylsulfanylethyl)propanamide
CID 27887926
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide
CID 35408348

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide?
The IUPAC name of 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide (CID 55636249) is 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide?
The canonical SMILES for 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide is CCC(CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide?
The InChIKey is SEAZANPESMHKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-2-20(26-13-11-17-6-3-4-7-18(17)16-26)15-24-22(27)10-12-25-30(28,29)21-9-5-8-19(23)14-21/h3-9,14,20,25H,2,10-13,15-16H2,1H3,(H,24,27).
What are the key properties of 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide?
3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide has a molecular weight of 450.00 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]propanamide is sourced from PubChem (CID 55636249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).