2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide

C21H25ClF2N2O4S — CID 11547409

IUPAC2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cc(F)c(F)cc1Cl)CC2
InChIInChI=1S/C21H25ClF2N2O4S/c1-29-19-9-14-5-8-26(13-15(14)10-20(19)30-2)7-4-3-6-25-31(27,28)21-12-18(24)17(23)11-16(21)22/h9-12,25H,3-8,13H2,1-2H3
InChIKeyZHUHFYORLRMOHI-UHFFFAOYSA-N
MW474.96 g/mol
LogP3.75
Rot. Bonds9

About 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide

2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide (PubChem CID 11547409) has the molecular formula C21H25ClF2N2O4S and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
PubChem CID11547409
Molecular FormulaC21H25ClF2N2O4S
Molecular Weight474.96 g/mol
Exact Mass474.12
IUPAC Name2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cc(F)c(F)cc1Cl)CC2
InChIInChI=1S/C21H25ClF2N2O4S/c1-29-19-9-14-5-8-26(13-15(14)10-20(19)30-2)7-4-3-6-25-31(27,28)21-12-18(24)17(23)11-16(21)22/h9-12,25H,3-8,13H2,1-2H3
InChIKeyZHUHFYORLRMOHI-UHFFFAOYSA-N
XLogP3.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[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]-2,5-difluorobenzenesulfonamide
CID 21091921
3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 21091804
N-[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]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930
2-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide;hydrochloride
CID 21092043
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]quinoline-8-sulfonamide
CID 21092409
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide (CID 11547409) is 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide is COc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cc(F)c(F)cc1Cl)CC2.
What is the InChIKey of 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide?
The InChIKey is ZHUHFYORLRMOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N2O4S/c1-29-19-9-14-5-8-26(13-15(14)10-20(19)30-2)7-4-3-6-25-31(27,28)21-12-18(24)17(23)11-16(21)22/h9-12,25H,3-8,13H2,1-2H3.
What are the key properties of 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide?
2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide has a molecular weight of 474.96 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide is sourced from PubChem (CID 11547409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).