2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine

C16H18N2O2S — CID 114524488

IUPAC2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCS(=O)(=O)c1ccc(N2CCc3cccc(N)c3C2)cc1
InChIInChI=1S/C16H18N2O2S/c1-21(19,20)14-7-5-13(6-8-14)18-10-9-12-3-2-4-16(17)15(12)11-18/h2-8H,9-11,17H2,1H3
InChIKeyUYQSBGSIWBPRLC-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.23
Rot. Bonds2

About 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114524488) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114524488
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCS(=O)(=O)c1ccc(N2CCc3cccc(N)c3C2)cc1
InChIInChI=1S/C16H18N2O2S/c1-21(19,20)14-7-5-13(6-8-14)18-10-9-12-3-2-4-16(17)15(12)11-18/h2-8H,9-11,17H2,1H3
InChIKeyUYQSBGSIWBPRLC-UHFFFAOYSA-N
XLogP2.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
CID 114524492
4-methyl-6-(4-methylsulfonylphenyl)-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 121455905
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523604
2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 103080370
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 102771509
2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524501
8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402072
2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524548
2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524482
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114524488) is 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine is CS(=O)(=O)c1ccc(N2CCc3cccc(N)c3C2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is UYQSBGSIWBPRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-21(19,20)14-7-5-13(6-8-14)18-10-9-12-3-2-4-16(17)15(12)11-18/h2-8H,9-11,17H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 302.40 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114524488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).