3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide

C15H22N2O4S — CID 167866492

IUPAC3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCC(=O)N1CCc2ccccc2C1CO
InChIInChI=1S/C15H22N2O4S/c1-16(2)22(20,21)10-8-15(19)17-9-7-12-5-3-4-6-13(12)14(17)11-18/h3-6,14,18H,7-11H2,1-2H3
InChIKeyAGSKYTVNUGYWIK-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.39
Rot. Bonds5

About 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide

3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide (PubChem CID 167866492) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
PubChem CID167866492
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCC(=O)N1CCc2ccccc2C1CO
InChIInChI=1S/C15H22N2O4S/c1-16(2)22(20,21)10-8-15(19)17-9-7-12-5-3-4-6-13(12)14(17)11-18/h3-6,14,18H,7-11H2,1-2H3
InChIKeyAGSKYTVNUGYWIK-UHFFFAOYSA-N
XLogP0.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide with MolForge

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Related Compounds

1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
CID 126797716
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
3-(furan-3-yl)-1-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99778026
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 86798441
2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136564721
2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 126799114
1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one
CID 136566772

Frequently Asked Questions

What is the IUPAC name of 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide?
The IUPAC name of 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide (CID 167866492) is 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide.
What is the SMILES notation for 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide?
The canonical SMILES for 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide is CN(C)S(=O)(=O)CCC(=O)N1CCc2ccccc2C1CO.
What is the InChIKey of 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide?
The InChIKey is AGSKYTVNUGYWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-16(2)22(20,21)10-8-15(19)17-9-7-12-5-3-4-6-13(12)14(17)11-18/h3-6,14,18H,7-11H2,1-2H3.
What are the key properties of 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide?
3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide has a molecular weight of 326.42 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide is sourced from PubChem (CID 167866492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).