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

C14H18BrNO2S — CID 75440468

IUPAC8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(CCC1CC1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C14H18BrNO2S/c15-14-3-1-2-12-6-8-16(10-13(12)14)19(17,18)9-7-11-4-5-11/h1-3,11H,4-10H2
InChIKeyBXXHVVLWDCEROC-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.94
Rot. Bonds4

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

8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 75440468) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
PubChem CID75440468
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(CCC1CC1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C14H18BrNO2S/c15-14-3-1-2-12-6-8-16(10-13(12)14)19(17,18)9-7-11-4-5-11/h1-3,11H,4-10H2
InChIKeyBXXHVVLWDCEROC-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 75440468) is 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(CCC1CC1)N1CCc2cccc(Br)c2C1.
What is the InChIKey of 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BXXHVVLWDCEROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-14-3-1-2-12-6-8-16(10-13(12)14)19(17,18)9-7-11-4-5-11/h1-3,11H,4-10H2.
What are the key properties of 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 344.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(2-cyclopropylethylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 75440468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).