6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C20H18F3N7O6S2 — CID 171923329

IUPAC6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCS(=O)(=O)c1ccc(-c2ccnc3ccccc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N7O4S2.C2HF3O2/c19-8-10-30(26,27)15-6-5-13(11-7-9-21-14-4-2-1-3-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18;3-2(4,5)1(6)7/h1-7,9H,8,10,19H2,(H2,20,28,29)(H,22,23,24,25);(H,6,7)
InChIKeyQFPGTLUMMAZJSP-UHFFFAOYSA-N
MW573.54 g/mol
LogP1.10
Rot. Bonds6

About 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171923329) has the molecular formula C20H18F3N7O6S2 and a molecular weight of 573.54 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171923329
Molecular FormulaC20H18F3N7O6S2
Molecular Weight573.54 g/mol
Exact Mass573.07
IUPAC Name6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCS(=O)(=O)c1ccc(-c2ccnc3ccccc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N7O4S2.C2HF3O2/c19-8-10-30(26,27)15-6-5-13(11-7-9-21-14-4-2-1-3-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18;3-2(4,5)1(6)7/h1-7,9H,8,10,19H2,(H2,20,28,29)(H,22,23,24,25);(H,6,7)
InChIKeyQFPGTLUMMAZJSP-UHFFFAOYSA-N
XLogP1.10
TPSA224.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.54
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 171923329) is 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is NCCS(=O)(=O)c1ccc(-c2ccnc3ccccc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QFPGTLUMMAZJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S2.C2HF3O2/c19-8-10-30(26,27)15-6-5-13(11-7-9-21-14-4-2-1-3-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18;3-2(4,5)1(6)7/h1-7,9H,8,10,19H2,(H2,20,28,29)(H,22,23,24,25);(H,6,7).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.54 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).