N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide

C21H24N2O2S — CID 91234571

IUPACN-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C21H24N2O2S/c1-2-26(24,25)23-14-5-6-17-9-11-18(12-10-17)16-21-20-8-4-3-7-19(20)13-15-22-21/h3-4,7-13,15,23H,2,5-6,14,16H2,1H3
InChIKeyRHGCKYNMVDUVMG-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.70
Rot. Bonds8

About N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide

N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide (PubChem CID 91234571) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide
PubChem CID91234571
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C21H24N2O2S/c1-2-26(24,25)23-14-5-6-17-9-11-18(12-10-17)16-21-20-8-4-3-7-19(20)13-15-22-21/h3-4,7-13,15,23H,2,5-6,14,16H2,1H3
InChIKeyRHGCKYNMVDUVMG-UHFFFAOYSA-N
XLogP3.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethylphenyl)methyl]isoquinoline
CID 59715703
3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid
CID 174406103
5-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylpentanamide
CID 67120735
3-[4-(isoquinolin-1-ylmethyl)phenyl]propanamide
CID 59715719
N-[4-(isoquinolin-1-ylmethyl)phenyl]butanamide
CID 67036636
N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide
CID 174692750
4-[3-(ethylsulfonylamino)propyl]benzenesulfonamide
CID 54931498
6-bromo-1-[(4-butylphenyl)methyl]isoquinoline
CID 59715711
1-dodecylisoquinoline;hydroiodide
CID 173144441
1-benzylisoquinoline;1H-pyrrole
CID 175525333
N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70938753
1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline
CID 23631798

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide (CID 91234571) is N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide is CCS(=O)(=O)NCCCc1ccc(Cc2nccc3ccccc23)cc1.
What is the InChIKey of N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide?
The InChIKey is RHGCKYNMVDUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-2-26(24,25)23-14-5-6-17-9-11-18(12-10-17)16-21-20-8-4-3-7-19(20)13-15-22-21/h3-4,7-13,15,23H,2,5-6,14,16H2,1H3.
What are the key properties of N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide?
N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide has a molecular weight of 368.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide is sourced from PubChem (CID 91234571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).