7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline

C19H23NO4S — CID 90098697

IUPAC7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCCS(=O)(=O)c1ccc(C)cc1)CCNC2
InChIInChI=1S/C19H23NO4S/c1-14-3-5-17(6-4-14)25(21,22)10-9-24-19-11-15-7-8-20-13-16(15)12-18(19)23-2/h3-6,11-12,20H,7-10,13H2,1-2H3
InChIKeyRZCZVRPYTPYYCC-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.50
Rot. Bonds6

About 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline

7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 90098697) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline
PubChem CID90098697
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCCS(=O)(=O)c1ccc(C)cc1)CCNC2
InChIInChI=1S/C19H23NO4S/c1-14-3-5-17(6-4-14)25(21,22)10-9-24-19-11-15-7-8-20-13-16(15)12-18(19)23-2/h3-6,11-12,20H,7-10,13H2,1-2H3
InChIKeyRZCZVRPYTPYYCC-UHFFFAOYSA-N
XLogP2.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline (CID 90098697) is 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCCS(=O)(=O)c1ccc(C)cc1)CCNC2.
What is the InChIKey of 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RZCZVRPYTPYYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14-3-5-17(6-4-14)25(21,22)10-9-24-19-11-15-7-8-20-13-16(15)12-18(19)23-2/h3-6,11-12,20H,7-10,13H2,1-2H3.
What are the key properties of 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline?
7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 361.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-[2-(4-methylphenyl)sulfonylethoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 90098697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).