(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate

C9H8ClN2O6PS-2 — CID 140762132

IUPAC(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate
SMILESCC1=NS(=O)(=O)c2cc(Cl)ccc2N1COP(=O)([O-])[O-]
InChIInChI=1S/C9H10ClN2O6PS/c1-6-11-20(16,17)9-4-7(10)2-3-8(9)12(6)5-18-19(13,14)15/h2-4H,5H2,1H3,(H2,13,14,15)/p-2
InChIKeyWBFWTWNBBWNUQM-UHFFFAOYSA-L
MW338.67 g/mol
LogP0.07
Rot. Bonds3

About (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate

(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate (PubChem CID 140762132) has the molecular formula C9H8ClN2O6PS-2 and a molecular weight of 338.67 g/mol. Its IUPAC name is (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate.

Molecular Properties

Compound Name(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate
PubChem CID140762132
Molecular FormulaC9H8ClN2O6PS-2
Molecular Weight338.67 g/mol
Exact Mass337.95
IUPAC Name(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate
SMILESCC1=NS(=O)(=O)c2cc(Cl)ccc2N1COP(=O)([O-])[O-]
InChIInChI=1S/C9H10ClN2O6PS/c1-6-11-20(16,17)9-4-7(10)2-3-8(9)12(6)5-18-19(13,14)15/h2-4H,5H2,1H3,(H2,13,14,15)/p-2
InChIKeyWBFWTWNBBWNUQM-UHFFFAOYSA-L
XLogP0.07
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.67
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-(4-amino-7-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)propan-1-ol
CID 154701976
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770757
7-chloro-3-(4-methylhexan-2-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
CID 172855810
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851
7-chloro-3-methyl-4H-1λ6,2-benzothiazine 1,1-dioxide
CID 158107838
3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771121
(4-chlorophenyl)methyl phosphate;bis(dimethylazanium)
CID 70470680
3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771080
3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 92503303
6-chloro-3-propan-2-yloxy-1,2-benzothiazole 1,1-dioxide
CID 117061278
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate?
The IUPAC name of (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate (CID 140762132) is (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate.
What is the SMILES notation for (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate?
The canonical SMILES for (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate is CC1=NS(=O)(=O)c2cc(Cl)ccc2N1COP(=O)([O-])[O-].
What is the InChIKey of (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate?
The InChIKey is WBFWTWNBBWNUQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H10ClN2O6PS/c1-6-11-20(16,17)9-4-7(10)2-3-8(9)12(6)5-18-19(13,14)15/h2-4H,5H2,1H3,(H2,13,14,15)/p-2.
What are the key properties of (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate?
(7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate has a molecular weight of 338.67 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl phosphate is sourced from PubChem (CID 140762132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).