2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide

C36H48FIN2O2S — CID 66547584

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide
SMILESCC(C)(C)c1ccc(CC[N+]2(C)CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1.[I-]
InChIInChI=1S/C36H48FN2O2S.HI/c1-36(2,3)32-16-12-28(13-17-32)20-22-39(4)23-21-30-25-33(18-15-31(30)26-39)42(40,41)38-35-19-14-29(24-34(35)37)11-7-10-27-8-5-6-9-27;/h12-19,24-25,27,38H,5-11,20-23,26H2,1-4H3;1H/q+1;/p-1
InChIKeyVZJWTAROKZEHNN-UHFFFAOYSA-M
MW718.76 g/mol
LogP5.19
Rot. Bonds10

About 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide

2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide (PubChem CID 66547584) has the molecular formula C36H48FIN2O2S and a molecular weight of 718.76 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide
PubChem CID66547584
Molecular FormulaC36H48FIN2O2S
Molecular Weight718.76 g/mol
Exact Mass718.25
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide
SMILESCC(C)(C)c1ccc(CC[N+]2(C)CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1.[I-]
InChIInChI=1S/C36H48FN2O2S.HI/c1-36(2,3)32-16-12-28(13-17-32)20-22-39(4)23-21-30-25-33(18-15-31(30)26-39)42(40,41)38-35-19-14-29(24-34(35)37)11-7-10-27-8-5-6-9-27;/h12-19,24-25,27,38H,5-11,20-23,26H2,1-4H3;1H/q+1;/p-1
InChIKeyVZJWTAROKZEHNN-UHFFFAOYSA-M
XLogP5.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide 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-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594337
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594310
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 66547409
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594344
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074343
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074347
2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 147508219
2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594321
2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074335
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074276
N-(2,4-difluorophenyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3314659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide (CID 66547584) is 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide is CC(C)(C)c1ccc(CC[N+]2(C)CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1.[I-].
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide?
The InChIKey is VZJWTAROKZEHNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H48FN2O2S.HI/c1-36(2,3)32-16-12-28(13-17-32)20-22-39(4)23-21-30-25-33(18-15-31(30)26-39)42(40,41)38-35-19-14-29(24-34(35)37)11-7-10-27-8-5-6-9-27;/h12-19,24-25,27,38H,5-11,20-23,26H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide?
2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide has a molecular weight of 718.76 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide is sourced from PubChem (CID 66547584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).