6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide

C7H7ClN4O5S2 — CID 171379696

IUPAC6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide
SMILES[15NH2]S(=O)(=O)c1cc2c(cc1Cl)N(N=O)[13CH2][15NH]S2(=O)=O
InChIInChI=1S/C7H7ClN4O5S2/c8-4-1-5-7(2-6(4)18(9,14)15)19(16,17)10-3-12(5)11-13/h1-2,10H,3H2,(H2,9,14,15)/i3+1,9+1,10+1
InChIKeyQJNIRHJVSXLTEW-VHXKPWIESA-N
MW329.72 g/mol
LogP-0.28
Rot. Bonds2

About 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide

6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide (PubChem CID 171379696) has the molecular formula C7H7ClN4O5S2 and a molecular weight of 329.72 g/mol. Its IUPAC name is 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide.

Molecular Properties

Compound Name6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide
PubChem CID171379696
Molecular FormulaC7H7ClN4O5S2
Molecular Weight329.72 g/mol
Exact Mass328.95
IUPAC Name6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide
SMILES[15NH2]S(=O)(=O)c1cc2c(cc1Cl)N(N=O)[13CH2][15NH]S2(=O)=O
InChIInChI=1S/C7H7ClN4O5S2/c8-4-1-5-7(2-6(4)18(9,14)15)19(16,17)10-3-12(5)11-13/h1-2,10H,3H2,(H2,9,14,15)/i3+1,9+1,10+1
InChIKeyQJNIRHJVSXLTEW-VHXKPWIESA-N
XLogP-0.28
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hydrochlorothiazide
CID 3639
Methyclothiazide
CID 4121
Trichlormethiazide
CID 5560
Althiazide
CID 2122
Butizide
CID 16274
Ethiazide
CID 15763
Teclothiazide
CID 71656
6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
CID 6604229
6-Chloro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 25041665
4-Nitrosohydrochlorothiazide
CID 3047617
(R)-Althiazide
CID 6604323
6-Chloro-2-methyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide
CID 6432768

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide?
The IUPAC name of 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide (CID 171379696) is 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide.
What is the SMILES notation for 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide?
The canonical SMILES for 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide is [15NH2]S(=O)(=O)c1cc2c(cc1Cl)N(N=O)[13CH2][15NH]S2(=O)=O.
What is the InChIKey of 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide?
The InChIKey is QJNIRHJVSXLTEW-VHXKPWIESA-N. The full InChI is InChI=1S/C7H7ClN4O5S2/c8-4-1-5-7(2-6(4)18(9,14)15)19(16,17)10-3-12(5)11-13/h1-2,10H,3H2,(H2,9,14,15)/i3+1,9+1,10+1.
What are the key properties of 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide?
6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide has a molecular weight of 329.72 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide is sourced from PubChem (CID 171379696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).