3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride

C20H25Cl2FN2O4S — CID 21091804

IUPAC3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc(F)c(Cl)c1)CC2.Cl
InChIInChI=1S/C20H24ClFN2O4S.ClH/c1-27-19-10-14-6-9-24(13-15(14)11-20(19)28-2)8-3-7-23-29(25,26)16-4-5-18(22)17(21)12-16;/h4-5,10-12,23H,3,6-9,13H2,1-2H3;1H
InChIKeyCTPUNNWTNLMAHI-UHFFFAOYSA-N
MW479.40 g/mol
LogP3.64
Rot. Bonds8

About 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride

3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride (PubChem CID 21091804) has the molecular formula C20H25Cl2FN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
PubChem CID21091804
Molecular FormulaC20H25Cl2FN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.09
IUPAC Name3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc(F)c(Cl)c1)CC2.Cl
InChIInChI=1S/C20H24ClFN2O4S.ClH/c1-27-19-10-14-6-9-24(13-15(14)11-20(19)28-2)8-3-7-23-29(25,26)16-4-5-18(22)17(21)12-16;/h4-5,10-12,23H,3,6-9,13H2,1-2H3;1H
InChIKeyCTPUNNWTNLMAHI-UHFFFAOYSA-N
XLogP3.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091775
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-2-sulfonamide
CID 21091967
2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
CID 11547409
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 21091956
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092299
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]-4-propylbenzenesulfonamide
CID 21091955
4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 21092141
5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride
CID 169425649
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092296
2-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide;hydrochloride
CID 21092043

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride?
The IUPAC name of 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride (CID 21091804) is 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride is COc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc(F)c(Cl)c1)CC2.Cl.
What is the InChIKey of 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride?
The InChIKey is CTPUNNWTNLMAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S.ClH/c1-27-19-10-14-6-9-24(13-15(14)11-20(19)28-2)8-3-7-23-29(25,26)16-4-5-18(22)17(21)12-16;/h4-5,10-12,23H,3,6-9,13H2,1-2H3;1H.
What are the key properties of 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride?
3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride has a molecular weight of 479.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 21091804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).