2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine

C25H28N2O4S — CID 68831065

IUPAC2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine
SMILESCOc1cccc(CC(N)c2ccc(S(=O)(=O)c3cc4c(cc3OC)CCNC4)cc2)c1
InChIInChI=1S/C25H28N2O4S/c1-30-21-5-3-4-17(12-21)13-23(26)18-6-8-22(9-7-18)32(28,29)25-15-20-16-27-11-10-19(20)14-24(25)31-2/h3-9,12,14-15,23,27H,10-11,13,16,26H2,1-2H3
InChIKeyZJFVEMFDTSZOSJ-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.42
Rot. Bonds7

About 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine

2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine (PubChem CID 68831065) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine
PubChem CID68831065
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine
SMILESCOc1cccc(CC(N)c2ccc(S(=O)(=O)c3cc4c(cc3OC)CCNC4)cc2)c1
InChIInChI=1S/C25H28N2O4S/c1-30-21-5-3-4-17(12-21)13-23(26)18-6-8-22(9-7-18)32(28,29)25-15-20-16-27-11-10-19(20)14-24(25)31-2/h3-9,12,14-15,23,27H,10-11,13,16,26H2,1-2H3
InChIKeyZJFVEMFDTSZOSJ-UHFFFAOYSA-N
XLogP3.42
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine with MolForge

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Related Compounds

7-[4-[(4-chlorophenoxy)methyl]phenyl]sulfonyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 10390402
7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22368314
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
2-(3-methoxyphenyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 43095852
1,2-bis(3-methoxyphenyl)ethanamine;hydrochloride
CID 54599738
2-(3-methoxyphenyl)-1-(4-propylphenyl)ethanamine
CID 43198146
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(3-methoxyphenyl)ethanamine
CID 63021274
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
2-(3-methoxyphenyl)-1-(4-propoxyphenyl)ethanamine
CID 62796466
5-[1-amino-2-(3-methoxyphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43186861
2-(3-methoxyphenyl)-1-(6-methyl-3-pyridinyl)ethanamine
CID 63155644
2-(3-fluoro-4-methoxyphenyl)-1-(3-methoxyphenyl)ethanamine
CID 62607710

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine (CID 68831065) is 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine is COc1cccc(CC(N)c2ccc(S(=O)(=O)c3cc4c(cc3OC)CCNC4)cc2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine?
The InChIKey is ZJFVEMFDTSZOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-30-21-5-3-4-17(12-21)13-23(26)18-6-8-22(9-7-18)32(28,29)25-15-20-16-27-11-10-19(20)14-24(25)31-2/h3-9,12,14-15,23,27H,10-11,13,16,26H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine?
2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine has a molecular weight of 452.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]phenyl]ethanamine is sourced from PubChem (CID 68831065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).