6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C20H19N7O3S2 — CID 145214552

IUPAC6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN1CC(S(=O)c2ccc(-c3cnc4ccccc4c3)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C20H19N7O3S2/c1-27-10-14(11-27)31(28)17-7-6-15(13-8-12-4-2-3-5-16(12)22-9-13)18(19(17)32(21,29)30)20-23-25-26-24-20/h2-9,14H,10-11H2,1H3,(H2,21,29,30)(H,23,24,25,26)
InChIKeyVWOSCSDRDKGDCT-UHFFFAOYSA-N
MW469.55 g/mol
LogP1.15
Rot. Bonds5

About 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 145214552) has the molecular formula C20H19N7O3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID145214552
Molecular FormulaC20H19N7O3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Name6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN1CC(S(=O)c2ccc(-c3cnc4ccccc4c3)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C20H19N7O3S2/c1-27-10-14(11-27)31(28)17-7-6-15(13-8-12-4-2-3-5-16(12)22-9-13)18(19(17)32(21,29)30)20-23-25-26-24-20/h2-9,14H,10-11H2,1H3,(H2,21,29,30)(H,23,24,25,26)
InChIKeyVWOSCSDRDKGDCT-UHFFFAOYSA-N
XLogP1.15
TPSA147.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(Quinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256898
3-quinolin-4-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265930
3-(quinolin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266136
US10227331, Example 271
CID 124157214
US10227331, Example 117
CID 135149518
US10227331, Example 159
CID 135149539
US10227331, Example 73
CID 135149540
US10227331, Example 138
CID 135149581
US10227331, Example 148
CID 135149592
US10227331, Example 115
CID 135149714
US10227331, Example 105
CID 135149735
US10227331, Example 131
CID 135149773

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 145214552) is 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is CN1CC(S(=O)c2ccc(-c3cnc4ccccc4c3)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1.
What is the InChIKey of 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is VWOSCSDRDKGDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S2/c1-27-10-14(11-27)31(28)17-7-6-15(13-8-12-4-2-3-5-16(12)22-9-13)18(19(17)32(21,29)30)20-23-25-26-24-20/h2-9,14H,10-11H2,1H3,(H2,21,29,30)(H,23,24,25,26).
What are the key properties of 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 469.55 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145214552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).