2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide

C24H29N3O4S — CID 93076215

IUPAC2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC2CCCC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-17(28)25-20-10-12-21(13-11-20)32(30,31)27-15-14-18-6-2-5-9-22(18)23(27)16-24(29)26-19-7-3-4-8-19/h2,5-6,9-13,19,23H,3-4,7-8,14-16H2,1H3,(H,25,28)(H,26,29)/t23-/m1/s1
InChIKeyCXMBUEXJWXBNSD-HSZRJFAPSA-N
MW455.58 g/mol
LogP3.38
Rot. Bonds6

About 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide

2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide (PubChem CID 93076215) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
PubChem CID93076215
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC2CCCC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-17(28)25-20-10-12-21(13-11-20)32(30,31)27-15-14-18-6-2-5-9-22(18)23(27)16-24(29)26-19-7-3-4-8-19/h2,5-6,9-13,19,23H,3-4,7-8,14-16H2,1H3,(H,25,28)(H,26,29)/t23-/m1/s1
InChIKeyCXMBUEXJWXBNSD-HSZRJFAPSA-N
XLogP3.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225
N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076292
N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012687
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 92700154
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
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-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012684
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076268
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23764024
N-[4-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012688

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide (CID 93076215) is 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC2CCCC2)cc1.
What is the InChIKey of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
The InChIKey is CXMBUEXJWXBNSD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17(28)25-20-10-12-21(13-11-20)32(30,31)27-15-14-18-6-2-5-9-22(18)23(27)16-24(29)26-19-7-3-4-8-19/h2,5-6,9-13,19,23H,3-4,7-8,14-16H2,1H3,(H,25,28)(H,26,29)/t23-/m1/s1.
What are the key properties of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide has a molecular weight of 455.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 93076215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).