2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

C10H14N2O2S — CID 28707249

IUPAC2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C10H14N2O2S/c1-15(13,14)12-5-4-8-2-3-10(11)6-9(8)7-12/h2-3,6H,4-5,7,11H2,1H3
InChIKeyXKQPKSBAPXVCOK-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.59
Rot. Bonds1

About 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 28707249) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID28707249
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C10H14N2O2S/c1-15(13,14)12-5-4-8-2-3-10(11)6-9(8)7-12/h2-3,6H,4-5,7,11H2,1H3
InChIKeyXKQPKSBAPXVCOK-UHFFFAOYSA-N
XLogP0.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanamine
CID 82175784
methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
CID 114461752
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol
CID 82175792
N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644417
7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 175981728
ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
CID 114461753
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707261
2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 106313873
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 110664308
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 28707249) is 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is CS(=O)(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is XKQPKSBAPXVCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-15(13,14)12-5-4-8-2-3-10(11)6-9(8)7-12/h2-3,6H,4-5,7,11H2,1H3.
What are the key properties of 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 226.30 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 28707249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).