4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile

C11H11N3O2S — CID 67530629

IUPAC4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIInChI=1S/C11H11N3O2S/c12-6-8-1-4-10-11(5-8)17(15,16)13-7-14(10)9-2-3-9/h1,4-5,9,13H,2-3,7H2
InChIKeySVXREMVGXFQKRG-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.78
Rot. Bonds1

About 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile

4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile (PubChem CID 67530629) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile.

Molecular Properties

Compound Name4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile
PubChem CID67530629
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIInChI=1S/C11H11N3O2S/c12-6-8-1-4-10-11(5-8)17(15,16)13-7-14(10)9-2-3-9/h1,4-5,9,13H,2-3,7H2
InChIKeySVXREMVGXFQKRG-UHFFFAOYSA-N
XLogP0.78
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 67531324
4-Cyclopropyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 67530213
4-Cyclopropyl-7-methyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 67529506
3-Isopropylamino-7-methyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135442583
3-phenyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 9795164
4-Ethyl-7-methyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 16732326
4,7-Dimethyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 16732617
4-Cyclopropyl-6-methyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 44608185
4-(2-Fluoroethyl)-7-methyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 45103612
4-(2-Fluoroethyl)-7-(trifluoromethyl)-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 45103702
4-Cyclopropyl-7-(trifluoromethyl)-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 67531206
1,1-dioxo-3-propan-2-ylimino-4H-1lambda6,2,4-benzothiadiazine-7-carbonitrile
CID 135404306

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile?
The IUPAC name of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile (CID 67530629) is 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile.
What is the SMILES notation for 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile?
The canonical SMILES for 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile is N#Cc1ccc2c(c1)S(=O)(=O)NCN2C1CC1.
What is the InChIKey of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile?
The InChIKey is SVXREMVGXFQKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-6-8-1-4-10-11(5-8)17(15,16)13-7-14(10)9-2-3-9/h1,4-5,9,13H,2-3,7H2.
What are the key properties of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile?
4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile has a molecular weight of 249.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carbonitrile is sourced from PubChem (CID 67530629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).