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

C23H29ClN2O2S — CID 58246231

IUPACN-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C23H29ClN2O2S/c1-2-14-29(27,28)26-16-17-4-5-18-10-13-25-22(21(18)15-17)23(11-3-12-23)19-6-8-20(24)9-7-19/h4-9,15,22,25-26H,2-3,10-14,16H2,1H3
InChIKeyUMANCELBLRAPLB-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.48
Rot. Bonds7

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

N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide (PubChem CID 58246231) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
PubChem CID58246231
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC NameN-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C23H29ClN2O2S/c1-2-14-29(27,28)26-16-17-4-5-18-10-13-25-22(21(18)15-17)23(11-3-12-23)19-6-8-20(24)9-7-19/h4-9,15,22,25-26H,2-3,10-14,16H2,1H3
InChIKeyUMANCELBLRAPLB-UHFFFAOYSA-N
XLogP4.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide 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-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide (CID 58246231) is N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.
What is the InChIKey of N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
The InChIKey is UMANCELBLRAPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-2-14-29(27,28)26-16-17-4-5-18-10-13-25-22(21(18)15-17)23(11-3-12-23)19-6-8-20(24)9-7-19/h4-9,15,22,25-26H,2-3,10-14,16H2,1H3.
What are the key properties of N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide?
N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide has a molecular weight of 433.02 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 58246231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).