2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium

C18H18N7O4S2+ — CID 145214815

IUPAC2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium
SMILESNS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2cncc3ccccc23)c1-c1nn[nH]n1
InChIInChI=1S/C18H17N7O4S2/c19-7-8-30(26,27)15-6-5-13(14-10-21-9-11-3-1-2-4-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18/h1-6,9-10H,7-8,19H2,(H2,20,28,29)(H,22,23,24,25)/p+1
InChIKeyVIXCSOBWOUIQIJ-UHFFFAOYSA-O
MW460.52 g/mol
LogP-0.26
Rot. Bonds6

About 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium

2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium (PubChem CID 145214815) has the molecular formula C18H18N7O4S2+ and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium.

Molecular Properties

Compound Name2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium
PubChem CID145214815
Molecular FormulaC18H18N7O4S2+
Molecular Weight460.52 g/mol
Exact Mass460.09
IUPAC Name2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium
SMILESNS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2cncc3ccccc23)c1-c1nn[nH]n1
InChIInChI=1S/C18H17N7O4S2/c19-7-8-30(26,27)15-6-5-13(14-10-21-9-11-3-1-2-4-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18/h1-6,9-10H,7-8,19H2,(H2,20,28,29)(H,22,23,24,25)/p+1
InChIKeyVIXCSOBWOUIQIJ-UHFFFAOYSA-O
XLogP-0.26
TPSA189.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium?
The IUPAC name of 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium (CID 145214815) is 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium.
What is the SMILES notation for 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium?
The canonical SMILES for 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium is NS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2cncc3ccccc23)c1-c1nn[nH]n1.
What is the InChIKey of 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium?
The InChIKey is VIXCSOBWOUIQIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N7O4S2/c19-7-8-30(26,27)15-6-5-13(14-10-21-9-11-3-1-2-4-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18/h1-6,9-10H,7-8,19H2,(H2,20,28,29)(H,22,23,24,25)/p+1.
What are the key properties of 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium?
2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium has a molecular weight of 460.52 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium is sourced from PubChem (CID 145214815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).