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

C15H16N2O2S — CID 13098689

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C15H16N2O2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h1-7,10H,8-9,11,16H2
InChIKeyPFLQKTXITFDFRF-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.02
Rot. Bonds2

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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline (PubChem CID 13098689) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
PubChem CID13098689
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C15H16N2O2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h1-7,10H,8-9,11,16H2
InChIKeyPFLQKTXITFDFRF-UHFFFAOYSA-N
XLogP2.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.02
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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-3-amine
CID 61300720
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine
CID 516587
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114172233
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-pyridinyl]hydrazine
CID 61004578
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline (CID 13098689) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline is Nc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline?
The InChIKey is PFLQKTXITFDFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h1-7,10H,8-9,11,16H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline has a molecular weight of 288.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline is sourced from PubChem (CID 13098689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).