5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

C12H14ClN3O2S — CID 151698571

IUPAC5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESNN1C(C2CCCC2)=NS(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C12H14ClN3O2S/c13-9-6-3-7-10-11(9)16(14)12(15-19(10,17)18)8-4-1-2-5-8/h3,6-8H,1-2,4-5,14H2
InChIKeyRECARJZBBCAWIT-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.31
Rot. Bonds1

About 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (PubChem CID 151698571) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.

Molecular Properties

Compound Name5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
PubChem CID151698571
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESNN1C(C2CCCC2)=NS(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C12H14ClN3O2S/c13-9-6-3-7-10-11(9)16(14)12(15-19(10,17)18)8-4-1-2-5-8/h3,6-8H,1-2,4-5,14H2
InChIKeyRECARJZBBCAWIT-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The IUPAC name of 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (CID 151698571) is 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.
What is the SMILES notation for 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The canonical SMILES for 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is NN1C(C2CCCC2)=NS(=O)(=O)c2cccc(Cl)c21.
What is the InChIKey of 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The InChIKey is RECARJZBBCAWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-6-3-7-10-11(9)16(14)12(15-19(10,17)18)8-4-1-2-5-8/h3,6-8H,1-2,4-5,14H2.
What are the key properties of 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine has a molecular weight of 299.78 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclopentyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is sourced from PubChem (CID 151698571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).