2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C16H16BrNO3S — CID 112770544

IUPAC2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Br
InChIInChI=1S/C16H16BrNO3S/c1-21-16-10-14(6-7-15(16)17)22(19,20)18-9-8-12-4-2-3-5-13(12)11-18/h2-7,10H,8-9,11H2,1H3
InChIKeyCLBKSEUUHGSUHT-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 112770544) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID112770544
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Br
InChIInChI=1S/C16H16BrNO3S/c1-21-16-10-14(6-7-15(16)17)22(19,20)18-9-8-12-4-2-3-5-13(12)11-18/h2-7,10H,8-9,11H2,1H3
InChIKeyCLBKSEUUHGSUHT-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylpiperidine
CID 7574290
2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750648
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
(2S,6S)-4-(4-bromo-3-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7366801
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153674

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 112770544) is 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CLBKSEUUHGSUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-21-16-10-14(6-7-15(16)17)22(19,20)18-9-8-12-4-2-3-5-13(12)11-18/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 382.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112770544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).