3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide

C15H11N5O5S2 — CID 90654829

IUPAC3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIInChI=1S/C15H11N5O5S2/c16-26(22,23)11-3-1-2-9(6-11)13-8-20(19-17-13)10-4-5-12-14(7-10)27(24,25)18-15(12)21/h1-8H,(H,18,21)(H2,16,22,23)
InChIKeyGLACIENDIGECHS-UHFFFAOYSA-N
MW405.42 g/mol
LogP0.01
Rot. Bonds3

About 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide

3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide (PubChem CID 90654829) has the molecular formula C15H11N5O5S2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide
PubChem CID90654829
Molecular FormulaC15H11N5O5S2
Molecular Weight405.42 g/mol
Exact Mass405.02
IUPAC Name3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIInChI=1S/C15H11N5O5S2/c16-26(22,23)11-3-1-2-9(6-11)13-8-20(19-17-13)10-4-5-12-14(7-10)27(24,25)18-15(12)21/h1-8H,(H,18,21)(H2,16,22,23)
InChIKeyGLACIENDIGECHS-UHFFFAOYSA-N
XLogP0.01
TPSA154.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide (CID 90654829) is 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1.
What is the InChIKey of 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide?
The InChIKey is GLACIENDIGECHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O5S2/c16-26(22,23)11-3-1-2-9(6-11)13-8-20(19-17-13)10-4-5-12-14(7-10)27(24,25)18-15(12)21/h1-8H,(H,18,21)(H2,16,22,23).
What are the key properties of 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide?
3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide has a molecular weight of 405.42 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 90654829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).