N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride

C28H32Cl2N2O4S — CID 66868964

IUPACN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.Cl
InChIInChI=1S/C28H31ClN2O4S.ClH/c1-34-25-5-2-3-6-26(25)36(32,33)31-17-18-35-23-12-7-20-13-16-30-27(24(20)19-23)28(14-4-15-28)21-8-10-22(29)11-9-21;/h2-3,5-12,19,27,30-31H,4,13-18H2,1H3;1H
InChIKeyCKOGVXRKSIPXIE-UHFFFAOYSA-N
MW563.55 g/mol
LogP5.44
Rot. Bonds9

About N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride

N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride (PubChem CID 66868964) has the molecular formula C28H32Cl2N2O4S and a molecular weight of 563.55 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride
PubChem CID66868964
Molecular FormulaC28H32Cl2N2O4S
Molecular Weight563.55 g/mol
Exact Mass562.15
IUPAC NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.Cl
InChIInChI=1S/C28H31ClN2O4S.ClH/c1-34-25-5-2-3-6-26(25)36(32,33)31-17-18-35-23-12-7-20-13-16-30-27(24(20)19-23)28(14-4-15-28)21-8-10-22(29)11-9-21;/h2-3,5-12,19,27,30-31H,4,13-18H2,1H3;1H
InChIKeyCKOGVXRKSIPXIE-UHFFFAOYSA-N
XLogP5.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride (CID 66868964) is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride is COc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.Cl.
What is the InChIKey of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
The InChIKey is CKOGVXRKSIPXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S.ClH/c1-34-25-5-2-3-6-26(25)36(32,33)31-17-18-35-23-12-7-20-13-16-30-27(24(20)19-23)28(14-4-15-28)21-8-10-22(29)11-9-21;/h2-3,5-12,19,27,30-31H,4,13-18H2,1H3;1H.
What are the key properties of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride has a molecular weight of 563.55 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]-2-methoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 66868964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).