4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile

C17H15N3O2S — CID 126852602

IUPAC4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2c3ccccc3N(C3CC3)S2(=O)=O)cc1
InChIInChI=1S/C17H15N3O2S/c18-11-13-5-7-14(8-6-13)12-19-16-3-1-2-4-17(16)20(15-9-10-15)23(19,21)22/h1-8,15H,9-10,12H2
InChIKeyPMOIXGFSVINTKW-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.79
Rot. Bonds3

About 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile

4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile (PubChem CID 126852602) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile
PubChem CID126852602
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2c3ccccc3N(C3CC3)S2(=O)=O)cc1
InChIInChI=1S/C17H15N3O2S/c18-11-13-5-7-14(8-6-13)12-19-16-3-1-2-4-17(16)20(15-9-10-15)23(19,21)22/h1-8,15H,9-10,12H2
InChIKeyPMOIXGFSVINTKW-UHFFFAOYSA-N
XLogP2.79
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 138057728
4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile
CID 72917386
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43342829
(2S,4R)-1-[(4-cyanophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95146105
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
CID 103551851
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056
4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 77078967
4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile (CID 126852602) is 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2c3ccccc3N(C3CC3)S2(=O)=O)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile?
The InChIKey is PMOIXGFSVINTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-11-13-5-7-14(8-6-13)12-19-16-3-1-2-4-17(16)20(15-9-10-15)23(19,21)22/h1-8,15H,9-10,12H2.
What are the key properties of 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile?
4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile has a molecular weight of 325.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 126852602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).