N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride

C29H28Cl2N2O3S2 — CID 66868916

IUPACN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccccc1Oc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccs1
InChIInChI=1S/C29H27ClN2O3S2.ClH/c30-22-11-9-21(10-12-22)29(15-4-16-29)28-24-19-23(13-8-20(24)14-17-31-28)35-26-6-2-1-5-25(26)32-37(33,34)27-7-3-18-36-27;/h1-3,5-13,18-19,28,31-32H,4,14-17H2;1H
InChIKeyARYJORNNDYMJPI-UHFFFAOYSA-N
MW587.59 g/mol
LogP7.73
Rot. Bonds7

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

N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 66868916) has the molecular formula C29H28Cl2N2O3S2 and a molecular weight of 587.59 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID66868916
Molecular FormulaC29H28Cl2N2O3S2
Molecular Weight587.59 g/mol
Exact Mass586.09
IUPAC NameN-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccccc1Oc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccs1
InChIInChI=1S/C29H27ClN2O3S2.ClH/c30-22-11-9-21(10-12-22)29(15-4-16-29)28-24-19-23(13-8-20(24)14-17-31-28)35-26-6-2-1-5-25(26)32-37(33,34)27-7-3-18-36-27;/h1-3,5-13,18-19,28,31-32H,4,14-17H2;1H
InChIKeyARYJORNNDYMJPI-UHFFFAOYSA-N
XLogP7.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]phenyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride (CID 66868916) is N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride is Cl.O=S(=O)(Nc1ccccc1Oc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccs1.
What is the InChIKey of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is ARYJORNNDYMJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3S2.ClH/c30-22-11-9-21(10-12-22)29(15-4-16-29)28-24-19-23(13-8-20(24)14-17-31-28)35-26-6-2-1-5-25(26)32-37(33,34)27-7-3-18-36-27;/h1-3,5-13,18-19,28,31-32H,4,14-17H2;1H.
What are the key properties of N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride?
N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]phenyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 587.59 g/mol, XLogP of 7.73, 7 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]phenyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 66868916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).