N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

C24H31N3O5S — CID 93076290

IUPACN-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCOC)cc1
InChIInChI=1S/C24H31N3O5S/c1-3-23(28)26-19-9-11-20(12-10-19)33(30,31)27-15-13-18-7-4-5-8-21(18)22(27)17-24(29)25-14-6-16-32-2/h4-5,7-12,22H,3,6,13-17H2,1-2H3,(H,25,29)(H,26,28)/t22-/m0/s1
InChIKeyJJJPSCIJHJHWKU-QFIPXVFZSA-N
MW473.60 g/mol
LogP2.87
Rot. Bonds10

About N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (PubChem CID 93076290) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
PubChem CID93076290
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCOC)cc1
InChIInChI=1S/C24H31N3O5S/c1-3-23(28)26-19-9-11-20(12-10-19)33(30,31)27-15-13-18-7-4-5-8-21(18)22(27)17-24(29)25-14-6-16-32-2/h4-5,7-12,22H,3,6,13-17H2,1-2H3,(H,25,29)(H,26,28)/t22-/m0/s1
InChIKeyJJJPSCIJHJHWKU-QFIPXVFZSA-N
XLogP2.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92699924
N-[4-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012688
N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012686
N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012687
N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 95069118
N-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012684
N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076292
N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076268
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 93076215

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
The IUPAC name of N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (CID 93076290) is N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCOC)cc1.
What is the InChIKey of N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
The InChIKey is JJJPSCIJHJHWKU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-3-23(28)26-19-9-11-20(12-10-19)33(30,31)27-15-13-18-7-4-5-8-21(18)22(27)17-24(29)25-14-6-16-32-2/h4-5,7-12,22H,3,6,13-17H2,1-2H3,(H,25,29)(H,26,28)/t22-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide has a molecular weight of 473.60 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 93076290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).