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

C22H25N3O4S — CID 93076225

IUPAC2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC2CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-15(26)23-17-8-10-19(11-9-17)30(28,29)25-13-12-16-4-2-3-5-20(16)21(25)14-22(27)24-18-6-7-18/h2-5,8-11,18,21H,6-7,12-14H2,1H3,(H,23,26)(H,24,27)/t21-/m1/s1
InChIKeyGFTLDHMWSQDEKW-OAQYLSRUSA-N
MW427.53 g/mol
LogP2.60
Rot. Bonds6

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

2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide (PubChem CID 93076225) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
PubChem CID93076225
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC2CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-15(26)23-17-8-10-19(11-9-17)30(28,29)25-13-12-16-4-2-3-5-20(16)21(25)14-22(27)24-18-6-7-18/h2-5,8-11,18,21H,6-7,12-14H2,1H3,(H,23,26)(H,24,27)/t21-/m1/s1
InChIKeyGFTLDHMWSQDEKW-OAQYLSRUSA-N
XLogP2.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.60
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-cyclopentylacetamide
CID 93076215
N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012687
N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076292
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 92700154
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-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
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-(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
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide (CID 93076225) is 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC2CC2)cc1.
What is the InChIKey of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide?
The InChIKey is GFTLDHMWSQDEKW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15(26)23-17-8-10-19(11-9-17)30(28,29)25-13-12-16-4-2-3-5-20(16)21(25)14-22(27)24-18-6-7-18/h2-5,8-11,18,21H,6-7,12-14H2,1H3,(H,23,26)(H,24,27)/t21-/m1/s1.
What are the key properties of 2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide?
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide has a molecular weight of 427.53 g/mol, XLogP of 2.60, 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-cyclopropylacetamide is sourced from PubChem (CID 93076225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).