N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C14H13N3O4S2 — CID 20917067

IUPACN-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESO=S1(=O)N=CNc2ccc(S(=O)(=O)NCc3ccccc3)cc21
InChIInChI=1S/C14H13N3O4S2/c18-22(19,16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)23(20,21)17-10-15-13/h1-8,10,16H,9H2,(H,15,17)
InChIKeyOPBFQGLVPPSJSK-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.31
Rot. Bonds4

About N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 20917067) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound NameN-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID20917067
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC NameN-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESO=S1(=O)N=CNc2ccc(S(=O)(=O)NCc3ccccc3)cc21
InChIInChI=1S/C14H13N3O4S2/c18-22(19,16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)23(20,21)17-10-15-13/h1-8,10,16H,9H2,(H,15,17)
InChIKeyOPBFQGLVPPSJSK-UHFFFAOYSA-N
XLogP1.31
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 20917067) is N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is O=S1(=O)N=CNc2ccc(S(=O)(=O)NCc3ccccc3)cc21.
What is the InChIKey of N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is OPBFQGLVPPSJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c18-22(19,16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)23(20,21)17-10-15-13/h1-8,10,16H,9H2,(H,15,17).
What are the key properties of N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 351.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 20917067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).