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

C13H19NO2S — CID 115104292

IUPAC4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)S(=O)(=O)CC1CNCc2ccccc21
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)9-12-8-14-7-11-5-3-4-6-13(11)12/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyWSZHRLCFFFVNMW-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.70
Rot. Bonds3

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

4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115104292) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115104292
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)S(=O)(=O)CC1CNCc2ccccc21
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)9-12-8-14-7-11-5-3-4-6-13(11)12/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyWSZHRLCFFFVNMW-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104290
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-1-amine
CID 65262511
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 64989430
4-(3-methoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 104505044
1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole
CID 106731753
methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate
CID 91844783
4-[(4-ethylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505031
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-2-amine
CID 65262461
N-(2-methylpropyl)-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)cyclopropanamine
CID 65262181
2,3,3-trimethyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)butan-1-amine
CID 83144626
4-[(2-propan-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104504939
5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66614248

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline (CID 115104292) is 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline is CC(C)S(=O)(=O)CC1CNCc2ccccc21.
What is the InChIKey of 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WSZHRLCFFFVNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)17(15,16)9-12-8-14-7-11-5-3-4-6-13(11)12/h3-6,10,12,14H,7-9H2,1-2H3.
What are the key properties of 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline?
4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 253.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115104292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).