3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide

C24H31ClN2O3S — CID 58246254

IUPAC3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C24H31ClN2O3S/c1-27(2)31(28,29)16-4-15-30-21-10-5-18-11-14-26-23(22(18)17-21)24(12-3-13-24)19-6-8-20(25)9-7-19/h5-10,17,23,26H,3-4,11-16H2,1-2H3
InChIKeyGUKVMMYOQRVVAZ-UHFFFAOYSA-N
MW463.04 g/mol
LogP4.31
Rot. Bonds8

About 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide

3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 58246254) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide
PubChem CID58246254
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC Name3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C24H31ClN2O3S/c1-27(2)31(28,29)16-4-15-30-21-10-5-18-11-14-26-23(22(18)17-21)24(12-3-13-24)19-6-8-20(25)9-7-19/h5-10,17,23,26H,3-4,11-16H2,1-2H3
InChIKeyGUKVMMYOQRVVAZ-UHFFFAOYSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide (CID 58246254) is 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.
What is the InChIKey of 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is GUKVMMYOQRVVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-27(2)31(28,29)16-4-15-30-21-10-5-18-11-14-26-23(22(18)17-21)24(12-3-13-24)19-6-8-20(25)9-7-19/h5-10,17,23,26H,3-4,11-16H2,1-2H3.
What are the key properties of 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide?
3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 463.04 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 58246254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).