2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline

C17H18BrNO4S — CID 10764140

IUPAC2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(Br)c2c(c1OC)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H18BrNO4S/c1-22-16-10-15(18)13-8-9-19(11-14(13)17(16)23-2)24(20,21)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3
InChIKeyFTKOORMJTTYEEC-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.21
Rot. Bonds4

About 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 10764140) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID10764140
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(Br)c2c(c1OC)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H18BrNO4S/c1-22-16-10-15(18)13-8-9-19(11-14(13)17(16)23-2)24(20,21)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3
InChIKeyFTKOORMJTTYEEC-UHFFFAOYSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750648
2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 113090014
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289714
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622530
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 10764140) is 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc(Br)c2c(c1OC)CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is FTKOORMJTTYEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-22-16-10-15(18)13-8-9-19(11-14(13)17(16)23-2)24(20,21)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 412.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-bromo-7,8-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10764140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).