2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline

C16H18N2O2S — CID 43452422

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-12-5-4-8-15(17)16(12)21(19,20)18-10-9-13-6-2-3-7-14(13)11-18/h2-8H,9-11,17H2,1H3
InChIKeyOYJDIOZKJNKJQX-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.32
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline

2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline (PubChem CID 43452422) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
PubChem CID43452422
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H18N2O2S/c1-12-5-4-8-15(17)16(12)21(19,20)18-10-9-13-6-2-3-7-14(13)11-18/h2-8H,9-11,17H2,1H3
InChIKeyOYJDIOZKJNKJQX-UHFFFAOYSA-N
XLogP2.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.32
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

3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407696
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
CID 102751045
3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
CID 62204818
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 43452392
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
CID 115558739
(3R)-1-(2-amino-6-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212018
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
CID 63604384

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline (CID 43452422) is 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline is Cc1cccc(N)c1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline?
The InChIKey is OYJDIOZKJNKJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-5-4-8-15(17)16(12)21(19,20)18-10-9-13-6-2-3-7-14(13)11-18/h2-8H,9-11,17H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline?
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline has a molecular weight of 302.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline is sourced from PubChem (CID 43452422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).