2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide

C20H21FN2O3S — CID 92699904

IUPAC2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-2-12-22-20(24)14-19-18-6-4-3-5-15(18)11-13-23(19)27(25,26)17-9-7-16(21)8-10-17/h2-10,19H,1,11-14H2,(H,22,24)/t19-/m0/s1
InChIKeyLFBKBMCWVZNFHH-IBGZPJMESA-N
MW388.46 g/mol
LogP2.81
Rot. Bonds6

About 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide

2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide (PubChem CID 92699904) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
PubChem CID92699904
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-2-12-22-20(24)14-19-18-6-4-3-5-15(18)11-13-23(19)27(25,26)17-9-7-16(21)8-10-17/h2-10,19H,1,11-14H2,(H,22,24)/t19-/m0/s1
InChIKeyLFBKBMCWVZNFHH-IBGZPJMESA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 95069074
N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 95069118
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53006538
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 93076155
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 95069156
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide (CID 92699904) is 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is LFBKBMCWVZNFHH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-2-12-22-20(24)14-19-18-6-4-3-5-15(18)11-13-23(19)27(25,26)17-9-7-16(21)8-10-17/h2-10,19H,1,11-14H2,(H,22,24)/t19-/m0/s1.
What are the key properties of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide?
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 388.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 92699904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).