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

C22H25ClN2O3S — CID 92700154

IUPAC2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1
InChIInChI=1S/C22H25ClN2O3S/c23-17-9-11-19(12-10-17)29(27,28)25-14-13-16-5-1-4-8-20(16)21(25)15-22(26)24-18-6-2-3-7-18/h1,4-5,8-12,18,21H,2-3,6-7,13-15H2,(H,24,26)/t21-/m1/s1
InChIKeyHRHIPIMJDZYUNV-OAQYLSRUSA-N
MW432.97 g/mol
LogP4.08
Rot. Bonds5

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

2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide (PubChem CID 92700154) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
PubChem CID92700154
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1
InChIInChI=1S/C22H25ClN2O3S/c23-17-9-11-19(12-10-17)29(27,28)25-14-13-16-5-1-4-8-20(16)21(25)15-22(26)24-18-6-2-3-7-18/h1,4-5,8-12,18,21H,2-3,6-7,13-15H2,(H,24,26)/t21-/m1/s1
InChIKeyHRHIPIMJDZYUNV-OAQYLSRUSA-N
XLogP4.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 93076215
N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076292
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-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012687
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 92700436
2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 53072127
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 42653788
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide (CID 92700154) is 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide is O=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1.
What is the InChIKey of 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
The InChIKey is HRHIPIMJDZYUNV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c23-17-9-11-19(12-10-17)29(27,28)25-14-13-16-5-1-4-8-20(16)21(25)15-22(26)24-18-6-2-3-7-18/h1,4-5,8-12,18,21H,2-3,6-7,13-15H2,(H,24,26)/t21-/m1/s1.
What are the key properties of 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide?
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide has a molecular weight of 432.97 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 92700154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).