3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

C12H14ClN3O2S — CID 174406282

IUPAC3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESNN1C(C2(Cl)CCCC2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14ClN3O2S/c13-12(7-3-4-8-12)11-15-19(17,18)10-6-2-1-5-9(10)16(11)14/h1-2,5-6H,3-4,7-8,14H2
InChIKeyIXWVBWMUIIPVPO-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.02
Rot. Bonds1

About 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (PubChem CID 174406282) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.

Molecular Properties

Compound Name3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
PubChem CID174406282
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESNN1C(C2(Cl)CCCC2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14ClN3O2S/c13-12(7-3-4-8-12)11-15-19(17,18)10-6-2-1-5-9(10)16(11)14/h1-2,5-6H,3-4,7-8,14H2
InChIKeyIXWVBWMUIIPVPO-UHFFFAOYSA-N
XLogP2.02
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine 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

2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 11287490
8λ6-thia-1,9-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2,4,6,9-tetraene 8,8-dioxide
CID 67427206
sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate
CID 44891109
5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
CID 151698571
3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide
CID 70177563
1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097213
sodium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23675258
potassium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23694166
1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
CID 4905675
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
CID 164680331
7-chloro-3-[(1R)-1-cyclohexylethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
CID 150513883
(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol
CID 154701976

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The IUPAC name of 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (CID 174406282) is 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.
What is the SMILES notation for 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The canonical SMILES for 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is NN1C(C2(Cl)CCCC2)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The InChIKey is IXWVBWMUIIPVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-12(7-3-4-8-12)11-15-19(17,18)10-6-2-1-5-9(10)16(11)14/h1-2,5-6H,3-4,7-8,14H2.
What are the key properties of 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine has a molecular weight of 299.78 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorocyclopentyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is sourced from PubChem (CID 174406282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).