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

C21H28N2O3S — CID 11372669

IUPACN-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-3-23(27(24,25)21-8-5-4-6-9-21)14-7-13-22-15-12-18-16-20(26-2)11-10-19(18)17-22/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3
InChIKeyJRWOCXRWGCBZFZ-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.15
Rot. Bonds8

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

N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (PubChem CID 11372669) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
PubChem CID11372669
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-3-23(27(24,25)21-8-5-4-6-9-21)14-7-13-22-15-12-18-16-20(26-2)11-10-19(18)17-22/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3
InChIKeyJRWOCXRWGCBZFZ-UHFFFAOYSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Delequamine
CID 60713
2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
3-Methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307684
(8aR,12aS,13aS)-12-(4-methoxyphenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307725
(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307737
2-(Phenylsulfonyl)-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412616
(8aR,12aR,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 6101901
(8aR,12aR,13aS)-3-methoxy-N,N-dimethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-sulfonamide
CID 44375949
2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 753266
1-[(6-Methoxy-2-naphthyl)sulfonyl]-4-methylpiperazine
CID 775829
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (CID 11372669) is N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The InChIKey is JRWOCXRWGCBZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-3-23(27(24,25)21-8-5-4-6-9-21)14-7-13-22-15-12-18-16-20(26-2)11-10-19(18)17-22/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3.
What are the key properties of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide has a molecular weight of 388.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 11372669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).