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

C15H14BrNO2S — CID 3706434

IUPAC2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc(Br)c1)N1CCc2ccccc2C1
InChIInChI=1S/C15H14BrNO2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h1-7,10H,8-9,11H2
InChIKeyXIGPDIFQYVMNGM-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.20
Rot. Bonds2

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

2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 3706434) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID3706434
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc(Br)c1)N1CCc2ccccc2C1
InChIInChI=1S/C15H14BrNO2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h1-7,10H,8-9,11H2
InChIKeyXIGPDIFQYVMNGM-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 3706434) is 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1cccc(Br)c1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is XIGPDIFQYVMNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h1-7,10H,8-9,11H2.
What are the key properties of 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 352.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).