O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine

C8H8Cl3N3O4S2 — CID 20772138

IUPACO-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine
SMILESNOOSc1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIInChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19-18-17-12)20(15,16)14-8(13-4)7(10)11/h1-2,7-8,13-14H,12H2
InChIKeyVDOHCUQUFVGDPJ-UHFFFAOYSA-N
MW380.66 g/mol
LogP2.00
Rot. Bonds4

About O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine

O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine (PubChem CID 20772138) has the molecular formula C8H8Cl3N3O4S2 and a molecular weight of 380.66 g/mol. Its IUPAC name is O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine.

Molecular Properties

Compound NameO-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine
PubChem CID20772138
Molecular FormulaC8H8Cl3N3O4S2
Molecular Weight380.66 g/mol
Exact Mass378.90
IUPAC NameO-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine
SMILESNOOSc1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIInChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19-18-17-12)20(15,16)14-8(13-4)7(10)11/h1-2,7-8,13-14H,12H2
InChIKeyVDOHCUQUFVGDPJ-UHFFFAOYSA-N
XLogP2.00
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine 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 O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine?
The IUPAC name of O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine (CID 20772138) is O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine.
What is the SMILES notation for O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine?
The canonical SMILES for O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine is NOOSc1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O.
What is the InChIKey of O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine?
The InChIKey is VDOHCUQUFVGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19-18-17-12)20(15,16)14-8(13-4)7(10)11/h1-2,7-8,13-14H,12H2.
What are the key properties of O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine?
O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine has a molecular weight of 380.66 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl]sulfanyloxy]hydroxylamine is sourced from PubChem (CID 20772138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).