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

C21H27ClF2N2O4S — CID 21092299

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1c(F)cccc1F)CC2.Cl
InChIInChI=1S/C21H26F2N2O4S.ClH/c1-28-19-12-15-8-11-25(14-16(15)13-20(19)29-2)10-4-3-9-24-30(26,27)21-17(22)6-5-7-18(21)23;/h5-7,12-13,24H,3-4,8-11,14H2,1-2H3;1H
InChIKeyXRTAWEKKUNIPSK-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.52
Rot. Bonds9

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

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride (PubChem CID 21092299) has the molecular formula C21H27ClF2N2O4S and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
PubChem CID21092299
Molecular FormulaC21H27ClF2N2O4S
Molecular Weight476.97 g/mol
Exact Mass476.13
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1c(F)cccc1F)CC2.Cl
InChIInChI=1S/C21H26F2N2O4S.ClH/c1-28-19-12-15-8-11-25(14-16(15)13-20(19)29-2)10-4-3-9-24-30(26,27)21-17(22)6-5-7-18(21)23;/h5-7,12-13,24H,3-4,8-11,14H2,1-2H3;1H
InChIKeyXRTAWEKKUNIPSK-UHFFFAOYSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.52
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

N-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092389
2-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide;hydrochloride
CID 21092043
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092296
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]-2,5-difluorobenzenesulfonamide
CID 21091921
3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 21091804
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930
2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091775
4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 21092141
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-2-sulfonamide
CID 21091967
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide
CID 21092409
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 N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride (CID 21092299) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride is COc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1c(F)cccc1F)CC2.Cl.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride?
The InChIKey is XRTAWEKKUNIPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4S.ClH/c1-28-19-12-15-8-11-25(14-16(15)13-20(19)29-2)10-4-3-9-24-30(26,27)21-17(22)6-5-7-18(21)23;/h5-7,12-13,24H,3-4,8-11,14H2,1-2H3;1H.
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride has a molecular weight of 476.97 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 21092299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).