N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide

C20H26N2O3S — CID 11257340

IUPACN-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C20H26N2O3S/c1-16-4-8-20(9-5-16)26(23,24)21-11-3-12-22-13-10-17-14-19(25-2)7-6-18(17)15-22/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyIGVBHYDYDRABBI-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.73
Rot. Bonds7

About N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide

N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 11257340) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID11257340
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C20H26N2O3S/c1-16-4-8-20(9-5-16)26(23,24)21-11-3-12-22-13-10-17-14-19(25-2)7-6-18(17)15-22/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyIGVBHYDYDRABBI-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
2-(Phenylsulfonyl)-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412616
4-[2-[(4-Methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 4718971
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 753266
6,7-Dimethoxy-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
CID 1072691
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
1-Benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 2293923
N-(4-Methoxy-benzyl)-4-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 654019
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-[2-(methanesulfonamido)ethyl]-4-methoxybenzenesulfonamide
CID 44296678
2-(Phenylsulfonyl)-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412617
2-(Benzenesulfonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 47644

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide (CID 11257340) is N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide is COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is IGVBHYDYDRABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-4-8-20(9-5-16)26(23,24)21-11-3-12-22-13-10-17-14-19(25-2)7-6-18(17)15-22/h4-9,14,21H,3,10-13,15H2,1-2H3.
What are the key properties of N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 374.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11257340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).