2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C17H18FNO4S — CID 983821

IUPAC2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C17H18FNO4S/c1-22-16-8-12-6-7-19(11-13(12)9-17(16)23-2)24(20,21)15-5-3-4-14(18)10-15/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyPXHSPTXBGLBMOH-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.59
Rot. Bonds4

About 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 983821) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID983821
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C17H18FNO4S/c1-22-16-8-12-6-7-19(11-13(12)9-17(16)23-2)24(20,21)15-5-3-4-14(18)10-15/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyPXHSPTXBGLBMOH-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1306212
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088880
2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750648
N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 2037282
(2,4-difluorophenyl)-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088519
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71462465
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
(5-fluoro-2-methoxyphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31305536
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
CID 110726151
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 983821) is 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(F)c1)CC2.
What is the InChIKey of 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is PXHSPTXBGLBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-22-16-8-12-6-7-19(11-13(12)9-17(16)23-2)24(20,21)15-5-3-4-14(18)10-15/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 351.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 983821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).