1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine

C11H17N3O2S — CID 117015658

IUPAC1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
SMILESCC(C)N1CCNc2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C11H17N3O2S/c1-8(2)14-6-5-13-10-4-3-9(12)7-11(10)17(14,15)16/h3-4,7-8,13H,5-6,12H2,1-2H3
InChIKeyHSQBADOLINFNNH-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.09
Rot. Bonds1

About 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine

1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine (PubChem CID 117015658) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine.

Molecular Properties

Compound Name1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
PubChem CID117015658
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
SMILESCC(C)N1CCNc2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C11H17N3O2S/c1-8(2)14-6-5-13-10-4-3-9(12)7-11(10)17(14,15)16/h3-4,7-8,13H,5-6,12H2,1-2H3
InChIKeyHSQBADOLINFNNH-UHFFFAOYSA-N
XLogP1.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
The IUPAC name of 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine (CID 117015658) is 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine.
What is the SMILES notation for 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
The canonical SMILES for 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine is CC(C)N1CCNc2ccc(N)cc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
The InChIKey is HSQBADOLINFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(2)14-6-5-13-10-4-3-9(12)7-11(10)17(14,15)16/h3-4,7-8,13H,5-6,12H2,1-2H3.
What are the key properties of 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine has a molecular weight of 255.34 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine is sourced from PubChem (CID 117015658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).