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

C22H30N2O4S — CID 11384575

IUPACN-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H30N2O4S/c1-4-24(29(25,26)22-10-8-20(27-2)9-11-22)14-5-13-23-15-12-18-16-21(28-3)7-6-19(18)17-23/h6-11,16H,4-5,12-15,17H2,1-3H3
InChIKeySUBHPWYXMUVLLE-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.16
Rot. Bonds9

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

N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (PubChem CID 11384575) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
PubChem CID11384575
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H30N2O4S/c1-4-24(29(25,26)22-10-8-20(27-2)9-11-22)14-5-13-23-15-12-18-16-21(28-3)7-6-19(18)17-23/h6-11,16H,4-5,12-15,17H2,1-3H3
InChIKeySUBHPWYXMUVLLE-UHFFFAOYSA-N
XLogP3.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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
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-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-Benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 2293923

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (CID 11384575) is N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The InChIKey is SUBHPWYXMUVLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-4-24(29(25,26)22-10-8-20(27-2)9-11-22)14-5-13-23-15-12-18-16-21(28-3)7-6-19(18)17-23/h6-11,16H,4-5,12-15,17H2,1-3H3.
What are the key properties of N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 11384575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).