N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide

C16H17N2O2S+ — CID 122375018

IUPACN-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[N+]2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C16H17N2O2S/c1-13-6-8-16(9-7-13)21(19,20)17-18-11-10-14-4-2-3-5-15(14)12-18/h2-9,12,17H,10-11H2,1H3/q+1
InChIKeyCEESGVFZFHAKCB-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.88
Rot. Bonds3

About N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide

N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide (PubChem CID 122375018) has the molecular formula C16H17N2O2S+ and a molecular weight of 301.39 g/mol. Its IUPAC name is N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide
PubChem CID122375018
Molecular FormulaC16H17N2O2S+
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC NameN-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[N+]2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C16H17N2O2S/c1-13-6-8-16(9-7-13)21(19,20)17-18-11-10-14-4-2-3-5-15(14)12-18/h2-9,12,17H,10-11H2,1H3/q+1
InChIKeyCEESGVFZFHAKCB-UHFFFAOYSA-N
XLogP1.88
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide (CID 122375018) is N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[N+]2=Cc3ccccc3CC2)cc1.
What is the InChIKey of N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is CEESGVFZFHAKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O2S/c1-13-6-8-16(9-7-13)21(19,20)17-18-11-10-14-4-2-3-5-15(14)12-18/h2-9,12,17H,10-11H2,1H3/q+1.
What are the key properties of N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide?
N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 122375018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).