N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide

C26H29ClFN3O2S — CID 59323428

IUPACN-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H29ClFN3O2S/c1-34(32,33)30-25-4-2-3-20(13-25)17-29-11-12-31-18-21-7-10-24(28)15-22(21)16-26(31)14-19-5-8-23(27)9-6-19/h2-10,13,15,26,29-30H,11-12,14,16-18H2,1H3
InChIKeyIOLIRYWWTZUZRD-UHFFFAOYSA-N
MW502.06 g/mol
LogP4.61
Rot. Bonds9

About N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide

N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide (PubChem CID 59323428) has the molecular formula C26H29ClFN3O2S and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
PubChem CID59323428
Molecular FormulaC26H29ClFN3O2S
Molecular Weight502.06 g/mol
Exact Mass501.17
IUPAC NameN-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H29ClFN3O2S/c1-34(32,33)30-25-4-2-3-20(13-25)17-29-11-12-31-18-21-7-10-24(28)15-22(21)16-26(31)14-19-5-8-23(27)9-6-19/h2-10,13,15,26,29-30H,11-12,14,16-18H2,1H3
InChIKeyIOLIRYWWTZUZRD-UHFFFAOYSA-N
XLogP4.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]amino]ethyl]propane-1-sulfonamide
CID 66868696
N-[2-(4-chlorophenyl)ethyl]-7-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 15982863
N-[2-(4-chlorophenyl)ethyl]-6-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 15982865
1-[1-(4-Chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 58246400
1-(4-chlorophenyl)-N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16926614
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10114074
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 10115016
N-[2,2-bis(4-chlorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]methanesulfonamide
CID 19045818
N-(3-chlorophenyl)-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide
CID 23108693
N-(4-chlorophenyl)-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]methanesulfonamide
CID 23108744
N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
CID 25157306
N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide
CID 59323034

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide (CID 59323428) is N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
The InChIKey is IOLIRYWWTZUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O2S/c1-34(32,33)30-25-4-2-3-20(13-25)17-29-11-12-31-18-21-7-10-24(28)15-22(21)16-26(31)14-19-5-8-23(27)9-6-19/h2-10,13,15,26,29-30H,11-12,14,16-18H2,1H3.
What are the key properties of N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide has a molecular weight of 502.06 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59323428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).