8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C16H15BrN2O4S — CID 133402072

IUPAC8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)c1cc(N2CCc3cccc(Br)c3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O4S/c1-24(22,23)16-9-12(5-6-15(16)19(20)21)18-8-7-11-3-2-4-14(17)13(11)10-18/h2-6,9H,7-8,10H2,1H3
InChIKeySDSZLOIFUGKCIJ-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.32
Rot. Bonds3

About 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133402072) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133402072
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)c1cc(N2CCc3cccc(Br)c3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O4S/c1-24(22,23)16-9-12(5-6-15(16)19(20)21)18-8-7-11-3-2-4-14(17)13(11)10-18/h2-6,9H,7-8,10H2,1H3
InChIKeySDSZLOIFUGKCIJ-UHFFFAOYSA-N
XLogP3.32
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 133309081
methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133309008
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
CID 133309071
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133412591
2-[5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 3295407

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 133402072) is 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)c1cc(N2CCc3cccc(Br)c3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is SDSZLOIFUGKCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-24(22,23)16-9-12(5-6-15(16)19(20)21)18-8-7-11-3-2-4-14(17)13(11)10-18/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 411.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133402072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).