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

C15H23N3O2S — CID 61017808

IUPAC2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCC1CCN(S(=O)(=O)N2CCc3c(N)cccc3C2)CC1
InChIInChI=1S/C15H23N3O2S/c1-12-5-8-17(9-6-12)21(19,20)18-10-7-14-13(11-18)3-2-4-15(14)16/h2-4,12H,5-11,16H2,1H3
InChIKeySAYDWFTYNCAYMR-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.60
Rot. Bonds2

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

2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61017808) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61017808
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCC1CCN(S(=O)(=O)N2CCc3c(N)cccc3C2)CC1
InChIInChI=1S/C15H23N3O2S/c1-12-5-8-17(9-6-12)21(19,20)18-10-7-14-13(11-18)3-2-4-15(14)16/h2-4,12H,5-11,16H2,1H3
InChIKeySAYDWFTYNCAYMR-UHFFFAOYSA-N
XLogP1.60
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 61017808) is 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is CC1CCN(S(=O)(=O)N2CCc3c(N)cccc3C2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is SAYDWFTYNCAYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-12-5-8-17(9-6-12)21(19,20)18-10-7-14-13(11-18)3-2-4-15(14)16/h2-4,12H,5-11,16H2,1H3.
What are the key properties of 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 309.43 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61017808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).