2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C16H18N2O2S — CID 61019131

IUPAC2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1cccc(S(=O)(=O)N2CCc3c(N)cccc3C2)c1
InChIInChI=1S/C16H18N2O2S/c1-12-4-2-6-14(10-12)21(19,20)18-9-8-15-13(11-18)5-3-7-16(15)17/h2-7,10H,8-9,11,17H2,1H3
InChIKeyDPCDMPYHIYFHCT-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.32
Rot. Bonds2

About 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61019131) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61019131
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1cccc(S(=O)(=O)N2CCc3c(N)cccc3C2)c1
InChIInChI=1S/C16H18N2O2S/c1-12-4-2-6-14(10-12)21(19,20)18-9-8-15-13(11-18)5-3-7-16(15)17/h2-7,10H,8-9,11,17H2,1H3
InChIKeyDPCDMPYHIYFHCT-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

2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017681
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 79998142
5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47138851
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294148
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
5-amino-N-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114816018
2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017808
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 55014169
2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523706
N-[1-(3-methylphenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 24702246

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 61019131) is 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1cccc(S(=O)(=O)N2CCc3c(N)cccc3C2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is DPCDMPYHIYFHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-4-2-6-14(10-12)21(19,20)18-9-8-15-13(11-18)5-3-7-16(15)17/h2-7,10H,8-9,11,17H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine 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-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61019131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).