7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

C21H17N3O3S — CID 69412611

IUPAC7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)N=C2CCCN2c2ccc(Oc3cccc(-c4ccccn4)c3)cc21
InChIInChI=1S/C21H17N3O3S/c25-28(26)20-14-17(9-10-19(20)24-12-4-8-21(24)23-28)27-16-6-3-5-15(13-16)18-7-1-2-11-22-18/h1-3,5-7,9-11,13-14H,4,8,12H2
InChIKeyRRFUHAHGQHPSMI-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.24
Rot. Bonds3

About 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 69412611) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID69412611
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)N=C2CCCN2c2ccc(Oc3cccc(-c4ccccn4)c3)cc21
InChIInChI=1S/C21H17N3O3S/c25-28(26)20-14-17(9-10-19(20)24-12-4-8-21(24)23-28)27-16-6-3-5-15(13-16)18-7-1-2-11-22-18/h1-3,5-7,9-11,13-14H,4,8,12H2
InChIKeyRRFUHAHGQHPSMI-UHFFFAOYSA-N
XLogP4.24
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide with MolForge

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Related Compounds

1-Benzenesulfonyl-5-methoxy-3-(2-piperidin-1-yl-ethyl)-1H-indole
CID 10111488
N,N-dimethyl 2-(1-benzenesulphonyl-5-benzyloxy-1H-indol-3-yl)ethylamine
CID 11729763
1-Benzenesulfonyl-5-methoxy-3-[2-(4-methyl-piperazin-1-yl)-ethyl]-1H-indole
CID 11811724
5-Cyclohexyloxy-1-(4-methylphenylsulfonyl)-3-(1-methyl-4-piperidinyl)indole
CID 9912385
1-(benzenesulfonyl)-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 9955443
5-(Phenylmethoxy)-1-phenylsulfonylindole
CID 11824624
4-[1-(4-Ethoxyphenyl)pyrrol-2-yl]benzenesulfonamide
CID 21862782
1-(4-Methoxyphenyl)-4-Methyl-2-(4-sulfamoylphenyl)pyrrole
CID 21862793
3-[3-(5-methoxyindol-1-yl)sulfonylphenoxy]-N,N-dimethylpropan-1-amine
CID 25103656
5-Methoxy-1-[3-(1-methylpiperidin-4-yl)oxyphenyl]sulfonylindole
CID 25103659
1-[4-Ethyl-3-(1-methylpiperidin-4-yl)oxyphenyl]sulfonyl-5-methoxyindole
CID 25104510
1-[3-[(4-Methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-propan-2-yloxyindole
CID 45110728

Frequently Asked Questions

What is the IUPAC name of 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 69412611) is 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is O=S1(=O)N=C2CCCN2c2ccc(Oc3cccc(-c4ccccn4)c3)cc21.
What is the InChIKey of 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is RRFUHAHGQHPSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-28(26)20-14-17(9-10-19(20)24-12-4-8-21(24)23-28)27-16-6-3-5-15(13-16)18-7-1-2-11-22-18/h1-3,5-7,9-11,13-14H,4,8,12H2.
What are the key properties of 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 391.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-pyridin-2-ylphenoxy)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 69412611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).