2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C27H37Cl2FN2O2S — CID 118074335

IUPAC2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CC(Cl)(Cl)CCC)C3)c(F)c1
InChIInChI=1S/C27H37Cl2FN2O2S/c1-3-5-6-7-8-9-21-10-13-26(25(30)17-21)31-35(33,34)24-12-11-23-19-32(16-14-22(23)18-24)20-27(28,29)15-4-2/h10-13,17-18,31H,3-9,14-16,19-20H2,1-2H3
InChIKeyVWDDNCWOSKGYGT-UHFFFAOYSA-N
MW543.58 g/mol
LogP7.47
Rot. Bonds13

About 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074335) has the molecular formula C27H37Cl2FN2O2S and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID118074335
Molecular FormulaC27H37Cl2FN2O2S
Molecular Weight543.58 g/mol
Exact Mass542.19
IUPAC Name2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CC(Cl)(Cl)CCC)C3)c(F)c1
InChIInChI=1S/C27H37Cl2FN2O2S/c1-3-5-6-7-8-9-21-10-13-26(25(30)17-21)31-35(33,34)24-12-11-23-19-32(16-14-22(23)18-24)20-27(28,29)15-4-2/h10-13,17-18,31H,3-9,14-16,19-20H2,1-2H3
InChIKeyVWDDNCWOSKGYGT-UHFFFAOYSA-N
XLogP7.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide 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

2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594321
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594337
N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074271
N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074320
2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074316
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594310
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074276
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594344
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074335) is 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CC(Cl)(Cl)CCC)C3)c(F)c1.
What is the InChIKey of 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is VWDDNCWOSKGYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2FN2O2S/c1-3-5-6-7-8-9-21-10-13-26(25(30)17-21)31-35(33,34)24-12-11-23-19-32(16-14-22(23)18-24)20-27(28,29)15-4-2/h10-13,17-18,31H,3-9,14-16,19-20H2,1-2H3.
What are the key properties of 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 543.58 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).