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

C20H21ClN2O3S — CID 93076098

IUPAC2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
SMILESO=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CC1
InChIInChI=1S/C20H21ClN2O3S/c21-15-5-9-17(10-6-15)27(25,26)23-12-11-14-3-1-2-4-18(14)19(23)13-20(24)22-16-7-8-16/h1-6,9-10,16,19H,7-8,11-13H2,(H,22,24)/t19-/m1/s1
InChIKeyRHFFREZTNJCUSS-LJQANCHMSA-N
MW404.92 g/mol
LogP3.30
Rot. Bonds5

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

2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide (PubChem CID 93076098) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
PubChem CID93076098
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
SMILESO=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CC1
InChIInChI=1S/C20H21ClN2O3S/c21-15-5-9-17(10-6-15)27(25,26)23-12-11-14-3-1-2-4-18(14)19(23)13-20(24)22-16-7-8-16/h1-6,9-10,16,19H,7-8,11-13H2,(H,22,24)/t19-/m1/s1
InChIKeyRHFFREZTNJCUSS-LJQANCHMSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.30
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-cyclopentylacetamide
CID 92700154
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012687
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-[(2-methoxyphenyl)methyl]acetamide
CID 92700436
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 42653788
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
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
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-cyclopropylacetamide?
The IUPAC name of 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide (CID 93076098) is 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide is O=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CC1.
What is the InChIKey of 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide?
The InChIKey is RHFFREZTNJCUSS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-15-5-9-17(10-6-15)27(25,26)23-12-11-14-3-1-2-4-18(14)19(23)13-20(24)22-16-7-8-16/h1-6,9-10,16,19H,7-8,11-13H2,(H,22,24)/t19-/m1/s1.
What are the key properties of 2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide?
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide has a molecular weight of 404.92 g/mol, XLogP of 3.30, 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-cyclopropylacetamide is sourced from PubChem (CID 93076098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).