N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide

C18H20N2O3S — CID 110750745

IUPACN-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2C)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-18-6-4-3-5-15(18)11-12-20(13)24(22,23)17-9-7-16(8-10-17)19-14(2)21/h3-10,13H,11-12H2,1-2H3,(H,19,21)
InChIKeyYHFYRVYQTVSSTM-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.95
Rot. Bonds3

About N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide

N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide (PubChem CID 110750745) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
PubChem CID110750745
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2C)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-18-6-4-3-5-15(18)11-12-20(13)24(22,23)17-9-7-16(8-10-17)19-14(2)21/h3-10,13H,11-12H2,1-2H3,(H,19,21)
InChIKeyYHFYRVYQTVSSTM-UHFFFAOYSA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 6572776
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225
N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 5263955
[4-[[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]methanamine
CID 174860647
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 93076215
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23764024
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23882053
N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012686
N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076268
N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012687
N-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012684

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide (CID 110750745) is N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2C)cc1.
What is the InChIKey of N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The InChIKey is YHFYRVYQTVSSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-18-6-4-3-5-15(18)11-12-20(13)24(22,23)17-9-7-16(8-10-17)19-14(2)21/h3-10,13H,11-12H2,1-2H3,(H,19,21).
What are the key properties of N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide has a molecular weight of 344.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide is sourced from PubChem (CID 110750745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).