sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide

C7H5ClN3NaO4S2 — CID 23675744

IUPACsodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+]
InChIInChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1
InChIKeyCPIWHAFLBZQYLQ-UHFFFAOYSA-N
MW317.71 g/mol
LogP-2.27
Rot. Bonds1

About sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide

sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide (PubChem CID 23675744) has the molecular formula C7H5ClN3NaO4S2 and a molecular weight of 317.71 g/mol. Its IUPAC name is sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide.

Molecular Properties

Compound Namesodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide
PubChem CID23675744
Molecular FormulaC7H5ClN3NaO4S2
Molecular Weight317.71 g/mol
Exact Mass316.93
IUPAC Namesodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+]
InChIInChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1
InChIKeyCPIWHAFLBZQYLQ-UHFFFAOYSA-N
XLogP-2.27
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide?
The IUPAC name of sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide (CID 23675744) is sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide.
What is the SMILES notation for sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide?
The canonical SMILES for sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+].
What is the InChIKey of sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide?
The InChIKey is CPIWHAFLBZQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1.
What are the key properties of sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide?
sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide has a molecular weight of 317.71 g/mol, XLogP of -2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-ide-7-sulfonamide is sourced from PubChem (CID 23675744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).