N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide

C14H18N4O2S — CID 136545473

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide
SMILESO=S(=O)(NCCN1CCc2ccccc2C1)c1ncc[nH]1
InChIInChI=1S/C14H18N4O2S/c19-21(20,14-15-6-7-16-14)17-8-10-18-9-5-12-3-1-2-4-13(12)11-18/h1-4,6-7,17H,5,8-11H2,(H,15,16)
InChIKeyYTXUBWBGDNLVAL-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.75
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide (PubChem CID 136545473) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide
PubChem CID136545473
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide
SMILESO=S(=O)(NCCN1CCc2ccccc2C1)c1ncc[nH]1
InChIInChI=1S/C14H18N4O2S/c19-21(20,14-15-6-7-16-14)17-8-10-18-9-5-12-3-1-2-4-13(12)11-18/h1-4,6-7,17H,5,8-11H2,(H,15,16)
InChIKeyYTXUBWBGDNLVAL-UHFFFAOYSA-N
XLogP0.75
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide (CID 136545473) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide is O=S(=O)(NCCN1CCc2ccccc2C1)c1ncc[nH]1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide?
The InChIKey is YTXUBWBGDNLVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c19-21(20,14-15-6-7-16-14)17-8-10-18-9-5-12-3-1-2-4-13(12)11-18/h1-4,6-7,17H,5,8-11H2,(H,15,16).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide has a molecular weight of 306.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-imidazole-2-sulfonamide is sourced from PubChem (CID 136545473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).