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

C22H30N2O3S — CID 10024070

IUPACN-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30N2O3S/c1-4-24(28(25,26)22-10-6-18(2)7-11-22)14-5-13-23-15-12-19-16-21(27-3)9-8-20(19)17-23/h6-11,16H,4-5,12-15,17H2,1-3H3
InChIKeyUDCHSEYNPLSYCX-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.46
Rot. Bonds8

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

N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 10024070) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID10024070
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30N2O3S/c1-4-24(28(25,26)22-10-6-18(2)7-11-22)14-5-13-23-15-12-19-16-21(27-3)9-8-20(19)17-23/h6-11,16H,4-5,12-15,17H2,1-3H3
InChIKeyUDCHSEYNPLSYCX-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide 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
4-[2-[(4-Methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 4718971
(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
1-(6-Ethoxynaphthalen-2-yl)sulfonylpiperidine
CID 786091
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide (CID 10024070) is N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide is CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is UDCHSEYNPLSYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-4-24(28(25,26)22-10-6-18(2)7-11-22)14-5-13-23-15-12-19-16-21(27-3)9-8-20(19)17-23/h6-11,16H,4-5,12-15,17H2,1-3H3.
What are the key properties of N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide?
N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.46, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10024070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).