N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride

C26H28Cl2FN3O3S — CID 66868633

IUPACN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCOc1cc2c(cc1F)CCNC2C1(c2ccc(Cl)cc2)CCC1)c1cccnc1
InChIInChI=1S/C26H27ClFN3O3S.ClH/c27-20-6-4-19(5-7-20)26(9-2-10-26)25-22-16-24(23(28)15-18(22)8-12-30-25)34-14-13-31-35(32,33)21-3-1-11-29-17-21;/h1,3-7,11,15-17,25,30-31H,2,8-10,12-14H2;1H
InChIKeyXOHGMSCWBLJCTB-UHFFFAOYSA-N
MW552.50 g/mol
LogP4.96
Rot. Bonds8

About N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride

N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride (PubChem CID 66868633) has the molecular formula C26H28Cl2FN3O3S and a molecular weight of 552.50 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride
PubChem CID66868633
Molecular FormulaC26H28Cl2FN3O3S
Molecular Weight552.50 g/mol
Exact Mass551.12
IUPAC NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCOc1cc2c(cc1F)CCNC2C1(c2ccc(Cl)cc2)CCC1)c1cccnc1
InChIInChI=1S/C26H27ClFN3O3S.ClH/c27-20-6-4-19(5-7-20)26(9-2-10-26)25-22-16-24(23(28)15-18(22)8-12-30-25)34-14-13-31-35(32,33)21-3-1-11-29-17-21;/h1,3-7,11,15-17,25,30-31H,2,8-10,12-14H2;1H
InChIKeyXOHGMSCWBLJCTB-UHFFFAOYSA-N
XLogP4.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride (CID 66868633) is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride is Cl.O=S(=O)(NCCOc1cc2c(cc1F)CCNC2C1(c2ccc(Cl)cc2)CCC1)c1cccnc1.
What is the InChIKey of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride?
The InChIKey is XOHGMSCWBLJCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S.ClH/c27-20-6-4-19(5-7-20)26(9-2-10-26)25-22-16-24(23(28)15-18(22)8-12-30-25)34-14-13-31-35(32,33)21-3-1-11-29-17-21;/h1,3-7,11,15-17,25,30-31H,2,8-10,12-14H2;1H.
What are the key properties of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride?
N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride has a molecular weight of 552.50 g/mol, XLogP of 4.96, 8 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]-6-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]pyridine-3-sulfonamide;hydrochloride is sourced from PubChem (CID 66868633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).