2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine

C13H16N4O2S — CID 114523766

IUPAC2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1ncc(S(=O)(=O)N2CCc3cccc(N)c3C2)[nH]1
InChIInChI=1S/C13H16N4O2S/c1-9-15-7-13(16-9)20(18,19)17-6-5-10-3-2-4-12(14)11(10)8-17/h2-4,7H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyPETUREPKMWRVTH-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.05
Rot. Bonds2

About 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114523766) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114523766
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1ncc(S(=O)(=O)N2CCc3cccc(N)c3C2)[nH]1
InChIInChI=1S/C13H16N4O2S/c1-9-15-7-13(16-9)20(18,19)17-6-5-10-3-2-4-12(14)11(10)8-17/h2-4,7H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyPETUREPKMWRVTH-UHFFFAOYSA-N
XLogP1.05
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523706
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523604
4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365291
2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523736
1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-2H-quinoline
CID 62998708
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114816263
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017681
2-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)pyridin-3-amine
CID 103306193
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine
CID 80675816

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114523766) is 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine is Cc1ncc(S(=O)(=O)N2CCc3cccc(N)c3C2)[nH]1.
What is the InChIKey of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is PETUREPKMWRVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-15-7-13(16-9)20(18,19)17-6-5-10-3-2-4-12(14)11(10)8-17/h2-4,7H,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 292.36 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114523766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).