6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C19H17N7O4S2 — CID 135149773

IUPAC6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc3ccncc3c2)c1-c1nn[nH]n1
InChIInChI=1S/C19H17N7O4S2/c20-32(29,30)18-16(31(27,28)14-9-22-10-14)4-3-15(17(18)19-23-25-26-24-19)12-2-1-11-5-6-21-8-13(11)7-12/h1-8,14,22H,9-10H2,(H2,20,29,30)(H,23,24,25,26)
InChIKeyUMBRCAAADNXTCF-UHFFFAOYSA-N
MW471.52 g/mol
LogP0.47
Rot. Bonds5

About 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149773) has the molecular formula C19H17N7O4S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149773
Molecular FormulaC19H17N7O4S2
Molecular Weight471.52 g/mol
Exact Mass471.08
IUPAC Name6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc3ccncc3c2)c1-c1nn[nH]n1
InChIInChI=1S/C19H17N7O4S2/c20-32(29,30)18-16(31(27,28)14-9-22-10-14)4-3-15(17(18)19-23-25-26-24-19)12-2-1-11-5-6-21-8-13(11)7-12/h1-8,14,22H,9-10H2,(H2,20,29,30)(H,23,24,25,26)
InChIKeyUMBRCAAADNXTCF-UHFFFAOYSA-N
XLogP0.47
TPSA173.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149773) is 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc3ccncc3c2)c1-c1nn[nH]n1.
What is the InChIKey of 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is UMBRCAAADNXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4S2/c20-32(29,30)18-16(31(27,28)14-9-22-10-14)4-3-15(17(18)19-23-25-26-24-19)12-2-1-11-5-6-21-8-13(11)7-12/h1-8,14,22H,9-10H2,(H2,20,29,30)(H,23,24,25,26).
What are the key properties of 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 471.52 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylsulfonyl)-3-isoquinolin-7-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).