6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

C22H20F3N7O6S2 — CID 135149794

IUPAC6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCc1ccc2cccc(-c3ccc(S(=O)(=O)C4C[NH2+]C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19N7O4S2.C2HF3O2/c1-11-5-6-12-3-2-4-15(18(12)23-11)14-7-8-16(32(28,29)13-9-22-10-13)19(33(21,30)31)17(14)20-24-26-27-25-20;3-2(4,5)1(6)7/h2-8,13,22H,9-10H2,1H3,(H2,21,30,31)(H,24,25,26,27);(H,6,7)
InChIKeyLBQGMKIVTTUMHQ-UHFFFAOYSA-N
MW599.57 g/mol
LogP-0.94
Rot. Bonds5

About 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 135149794) has the molecular formula C22H20F3N7O6S2 and a molecular weight of 599.57 g/mol. Its IUPAC name is 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID135149794
Molecular FormulaC22H20F3N7O6S2
Molecular Weight599.57 g/mol
Exact Mass599.09
IUPAC Name6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
SMILESCc1ccc2cccc(-c3ccc(S(=O)(=O)C4C[NH2+]C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19N7O4S2.C2HF3O2/c1-11-5-6-12-3-2-4-15(18(12)23-11)14-7-8-16(32(28,29)13-9-22-10-13)19(33(21,30)31)17(14)20-24-26-27-25-20;3-2(4,5)1(6)7/h2-8,13,22H,9-10H2,1H3,(H2,21,30,31)(H,24,25,26,27);(H,6,7)
InChIKeyLBQGMKIVTTUMHQ-UHFFFAOYSA-N
XLogP-0.94
TPSA218.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.57
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135149713
6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135150209
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036
3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149629
8-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 135150057
6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149718
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-3-ylsulfonyl)-3-(1-methylindazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149883
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azoniabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 148744568
3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923345
2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150236
3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149657

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (CID 135149794) is 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is Cc1ccc2cccc(-c3ccc(S(=O)(=O)C4C[NH2+]C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is LBQGMKIVTTUMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4S2.C2HF3O2/c1-11-5-6-12-3-2-4-15(18(12)23-11)14-7-8-16(32(28,29)13-9-22-10-13)19(33(21,30)31)17(14)20-24-26-27-25-20;3-2(4,5)1(6)7/h2-8,13,22H,9-10H2,1H3,(H2,21,30,31)(H,24,25,26,27);(H,6,7).
What are the key properties of 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 599.57 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 135149794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).