N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide

C26H30N2O4S — CID 16890676

IUPACN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)c(OC)c1
InChIInChI=1S/C26H30N2O4S/c1-31-24-13-14-26(25(18-24)32-2)33(29,30)27-16-5-6-20-9-11-23(12-10-20)28-17-15-21-7-3-4-8-22(21)19-28/h3-4,7-14,18,27H,5-6,15-17,19H2,1-2H3
InChIKeyOORNADAHSDPNNZ-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.18
Rot. Bonds9

About N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide

N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 16890676) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide
PubChem CID16890676
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)c(OC)c1
InChIInChI=1S/C26H30N2O4S/c1-31-24-13-14-26(25(18-24)32-2)33(29,30)27-16-5-6-20-9-11-23(12-10-20)28-17-15-21-7-3-4-8-22(21)19-28/h3-4,7-14,18,27H,5-6,15-17,19H2,1-2H3
InChIKeyOORNADAHSDPNNZ-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide 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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 16890214
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
CID 16890212
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890206
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16889197
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide
CID 16889165
N-[2-(4-chlorophenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 17435586
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 16890244
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16891265
N-benzyl-2,4-dimethoxybenzenesulfonamide
CID 17375991
2,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267350
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199
N-(6-hydroxyhexyl)-2,4-dimethoxybenzenesulfonamide
CID 103918378

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide (CID 16890676) is N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(N3CCc4ccccc4C3)cc2)c(OC)c1.
What is the InChIKey of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is OORNADAHSDPNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-31-24-13-14-26(25(18-24)32-2)33(29,30)27-16-5-6-20-9-11-23(12-10-20)28-17-15-21-7-3-4-8-22(21)19-28/h3-4,7-14,18,27H,5-6,15-17,19H2,1-2H3.
What are the key properties of N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide?
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 466.60 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 16890676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).