7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline

C13H19NO2S — CID 115104140

IUPAC7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)S(=O)(=O)Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)9-11-3-4-12-5-6-14-8-13(12)7-11/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyCHJZHZSVRMOYLU-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.66
Rot. Bonds3

About 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline

7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115104140) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115104140
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)S(=O)(=O)Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)9-11-3-4-12-5-6-14-8-13(12)7-11/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyCHJZHZSVRMOYLU-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 115104802
1-N-methyl-1-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)propane-1,2-diamine
CID 136555636
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
8-ethyl-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
CID 75366017
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320
3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)butane-1-sulfonamide
CID 63901962
2-methyl-5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2,3-dihydro-1H-indene
CID 159263769
7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882673
7-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104784
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710
2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 146530446
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetaldehyde
CID 87482046

Frequently Asked Questions

What is the IUPAC name of 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline (CID 115104140) is 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline is CC(C)S(=O)(=O)Cc1ccc2c(c1)CNCC2.
What is the InChIKey of 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CHJZHZSVRMOYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)17(15,16)9-11-3-4-12-5-6-14-8-13(12)7-11/h3-4,7,10,14H,5-6,8-9H2,1-2H3.
What are the key properties of 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 253.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115104140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).