N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C22H23N3O5S — CID 16809529

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O5S/c26-20(10-13-25-21(27)18-7-3-4-8-19(18)22(25)28)23-11-14-31(29,30)24-12-9-16-5-1-2-6-17(16)15-24/h1-8H,9-15H2,(H,23,26)
InChIKeyHVFLMAXNVBYNBQ-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.18
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 16809529) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID16809529
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O5S/c26-20(10-13-25-21(27)18-7-3-4-8-19(18)22(25)28)23-11-14-31(29,30)24-12-9-16-5-1-2-6-17(16)15-24/h1-8H,9-15H2,(H,23,26)
InChIKeyHVFLMAXNVBYNBQ-UHFFFAOYSA-N
XLogP1.18
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 16809520
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 110342745
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2,6-difluorobenzamide
CID 16809508
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16826988
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3,5-dimethylbenzamide
CID 16809503
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16809519
3-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylsulfonylamino)ethyl]propanamide
CID 108572140
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591
N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 112502054
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-naphthalen-1-ylacetamide
CID 27377379
3-(1,3-dioxoisoindol-2-yl)-N-[3-[methyl(methylsulfonyl)amino]propyl]propanamide
CID 46480407
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
CID 110342779

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 16809529) is N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)NCCS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is HVFLMAXNVBYNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-20(10-13-25-21(27)18-7-3-4-8-19(18)22(25)28)23-11-14-31(29,30)24-12-9-16-5-1-2-6-17(16)15-24/h1-8H,9-15H2,(H,23,26).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 441.51 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 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-ylsulfonyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 16809529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).