4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

C23H30N2O5S — CID 21092141

IUPAC4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1ccc(C(C)=O)cc1)CC2
InChIInChI=1S/C23H30N2O5S/c1-17(26)18-6-8-21(9-7-18)31(27,28)24-11-4-5-12-25-13-10-19-14-22(29-2)23(30-3)15-20(19)16-25/h6-9,14-15,24H,4-5,10-13,16H2,1-3H3
InChIKeyQPQCYLNYXSUPGA-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.02
Rot. Bonds10

About 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (PubChem CID 21092141) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
PubChem CID21092141
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1ccc(C(C)=O)cc1)CC2
InChIInChI=1S/C23H30N2O5S/c1-17(26)18-6-8-21(9-7-18)31(27,28)24-11-4-5-12-25-13-10-19-14-22(29-2)23(30-3)15-20(19)16-25/h6-9,14-15,24H,4-5,10-13,16H2,1-3H3
InChIKeyQPQCYLNYXSUPGA-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-propylbenzenesulfonamide
CID 21091955
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-2-sulfonamide
CID 21091967
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 21091956
3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 21091804
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092299
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092296
N-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092389
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930
5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride
CID 169425649
2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
CID 11547409
2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091775

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (CID 21092141) is 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is COc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1ccc(C(C)=O)cc1)CC2.
What is the InChIKey of 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The InChIKey is QPQCYLNYXSUPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17(26)18-6-8-21(9-7-18)31(27,28)24-11-4-5-12-25-13-10-19-14-22(29-2)23(30-3)15-20(19)16-25/h6-9,14-15,24H,4-5,10-13,16H2,1-3H3.
What are the key properties of 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 21092141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).