2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride

C20H25Cl3N2O4S — CID 21091775

IUPAC2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1cc(Cl)ccc1Cl)CC2.Cl
InChIInChI=1S/C20H24Cl2N2O4S.ClH/c1-27-18-10-14-6-9-24(13-15(14)11-19(18)28-2)8-3-7-23-29(25,26)20-12-16(21)4-5-17(20)22;/h4-5,10-12,23H,3,6-9,13H2,1-2H3;1H
InChIKeyJESCMOXKQMDFPO-UHFFFAOYSA-N
MW495.86 g/mol
LogP4.16
Rot. Bonds8

About 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride

2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride (PubChem CID 21091775) has the molecular formula C20H25Cl3N2O4S and a molecular weight of 495.86 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
PubChem CID21091775
Molecular FormulaC20H25Cl3N2O4S
Molecular Weight495.86 g/mol
Exact Mass494.06
IUPAC Name2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1cc(Cl)ccc1Cl)CC2.Cl
InChIInChI=1S/C20H24Cl2N2O4S.ClH/c1-27-18-10-14-6-9-24(13-15(14)11-19(18)28-2)8-3-7-23-29(25,26)20-12-16(21)4-5-17(20)22;/h4-5,10-12,23H,3,6-9,13H2,1-2H3;1H
InChIKeyJESCMOXKQMDFPO-UHFFFAOYSA-N
XLogP4.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 54.16
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-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
CID 11547409
3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 21091804
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 27197013
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]-2,4-difluorobenzenesulfonamide
CID 21092296
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930
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]quinoline-8-sulfonamide;hydrochloride
CID 21091970
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,1,3-benzoxadiazole-4-sulfonamide;hydrochloride
CID 140534314
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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride (CID 21091775) is 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride is COc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1cc(Cl)ccc1Cl)CC2.Cl.
What is the InChIKey of 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is JESCMOXKQMDFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4S.ClH/c1-27-18-10-14-6-9-24(13-15(14)11-19(18)28-2)8-3-7-23-29(25,26)20-12-16(21)4-5-17(20)22;/h4-5,10-12,23H,3,6-9,13H2,1-2H3;1H.
What are the key properties of 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 495.86 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 21091775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).