N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide

C20H24N2O4S — CID 110371060

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O4S/c1-15-7-8-18(26-2)19(13-15)27(24,25)21-11-9-20(23)22-12-10-16-5-3-4-6-17(16)14-22/h3-8,13,21H,9-12,14H2,1-2H3
InChIKeyVUEQCKCPDFAGCK-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.26
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 110371060) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID110371060
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O4S/c1-15-7-8-18(26-2)19(13-15)27(24,25)21-11-9-20(23)22-12-10-16-5-3-4-6-17(16)14-22/h3-8,13,21H,9-12,14H2,1-2H3
InChIKeyVUEQCKCPDFAGCK-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110371057
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110370846
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 2898690
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111831845
5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 26532538
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide (CID 110371060) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is VUEQCKCPDFAGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-7-8-18(26-2)19(13-15)27(24,25)21-11-9-20(23)22-12-10-16-5-3-4-6-17(16)14-22/h3-8,13,21H,9-12,14H2,1-2H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 110371060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).