6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde

C20H19N7O5S2 — CID 145220005

IUPAC6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde
SMILESC=O.NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc3cccnc23)c1-c1nn[nH]n1
InChIInChI=1S/C19H17N7O4S2.CH2O/c20-32(29,30)18-15(31(27,28)12-9-21-10-12)7-6-13(16(18)19-23-25-26-24-19)14-5-1-3-11-4-2-8-22-17(11)14;1-2/h1-8,12,21H,9-10H2,(H2,20,29,30)(H,23,24,25,26);1H2
InChIKeyGWGIRGVDOJTZTP-UHFFFAOYSA-N
MW501.55 g/mol
LogP0.29
Rot. Bonds5

About 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde

6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde (PubChem CID 145220005) has the molecular formula C20H19N7O5S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde.

Molecular Properties

Compound Name6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde
PubChem CID145220005
Molecular FormulaC20H19N7O5S2
Molecular Weight501.55 g/mol
Exact Mass501.09
IUPAC Name6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde
SMILESC=O.NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc3cccnc23)c1-c1nn[nH]n1
InChIInChI=1S/C19H17N7O4S2.CH2O/c20-32(29,30)18-15(31(27,28)12-9-21-10-12)7-6-13(16(18)19-23-25-26-24-19)14-5-1-3-11-4-2-8-22-17(11)14;1-2/h1-8,12,21H,9-10H2,(H2,20,29,30)(H,23,24,25,26);1H2
InChIKeyGWGIRGVDOJTZTP-UHFFFAOYSA-N
XLogP0.29
TPSA190.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150190
6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149718
6-(azetidin-3-ylsulfonyl)-3-(1-methylindazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149883
8-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 135150057
3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149657
6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
CID 145214723
6-(azetidin-3-ylsulfonyl)-3-(oxan-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149752
6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135149794
6-(azetidin-3-ylsulfonyl)-3-furo[3,2-b]pyridin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150316
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150102
6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135149713
6-(azetidin-3-ylsulfonyl)-3-[(3S)-3-hydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 155089544

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde?
The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde (CID 145220005) is 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde.
What is the SMILES notation for 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde?
The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde is C=O.NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc3cccnc23)c1-c1nn[nH]n1.
What is the InChIKey of 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde?
The InChIKey is GWGIRGVDOJTZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4S2.CH2O/c20-32(29,30)18-15(31(27,28)12-9-21-10-12)7-6-13(16(18)19-23-25-26-24-19)14-5-1-3-11-4-2-8-22-17(11)14;1-2/h1-8,12,21H,9-10H2,(H2,20,29,30)(H,23,24,25,26);1H2.
What are the key properties of 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde?
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde has a molecular weight of 501.55 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde is sourced from PubChem (CID 145220005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).