2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide

C23H29N3O5S — CID 53012720

IUPAC2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cc(C)ccc1NC(C)=O
InChIInChI=1S/C23H29N3O5S/c1-16-8-9-20(25-17(2)27)22(14-16)32(29,30)26-12-10-18-6-4-5-7-19(18)21(26)15-23(28)24-11-13-31-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyWIJBLDDHXSQUKG-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.39
Rot. Bonds8

About 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide

2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 53012720) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID53012720
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cc(C)ccc1NC(C)=O
InChIInChI=1S/C23H29N3O5S/c1-16-8-9-20(25-17(2)27)22(14-16)32(29,30)26-12-10-18-6-4-5-7-19(18)21(26)15-23(28)24-11-13-31-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyWIJBLDDHXSQUKG-UHFFFAOYSA-N
XLogP2.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.39
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

2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53071001
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 53071005
N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92699924
N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076290
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53070958
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732371
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide (CID 53012720) is 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cc(C)ccc1NC(C)=O.
What is the InChIKey of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is WIJBLDDHXSQUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-8-9-20(25-17(2)27)22(14-16)32(29,30)26-12-10-18-6-4-5-7-19(18)21(26)15-23(28)24-11-13-31-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 53012720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).