N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide

C17H18N2O3S — CID 674966

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O3S/c20-17(12-18-23(21,22)16-8-2-1-3-9-16)19-11-10-14-6-4-5-7-15(14)13-19/h1-9,18H,10-13H2
InChIKeyIKGUNVSVNAIALG-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.55
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 674966) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID674966
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O3S/c20-17(12-18-23(21,22)16-8-2-1-3-9-16)19-11-10-14-6-4-5-7-15(14)13-19/h1-9,18H,10-13H2
InChIKeyIKGUNVSVNAIALG-UHFFFAOYSA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4789251
N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 16242636
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
CID 583321
N~2~-benzyl-N~1~-[2-(1-cyclohexen-1-yl)ethyl]-N~2~-[(4-fluorophenyl)sulfonyl]glycinamide
CID 2301453
2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10336856
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 11674602
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]benzenesulfonamide
CID 23111951
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
Azepan-1-yl-[2-(4-fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647346
[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-piperidin-1-yl-methanone
CID 652247
2-[benzenesulfonyl(benzyl)amino]-N-methylacetamide
CID 795181

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide (CID 674966) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide is O=C(CNS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is IKGUNVSVNAIALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(12-18-23(21,22)16-8-2-1-3-9-16)19-11-10-14-6-4-5-7-15(14)13-19/h1-9,18H,10-13H2.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 674966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).