5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C13H12N5O4S3+ — CID 118731313

IUPAC5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1
InChIInChI=1S/C13H12N5O4S3/c14-24(19,20)13-16-15-12(23-13)17-25(21,22)11-6-4-10(5-7-11)18-8-2-1-3-9-18/h1-9H,(H,15,17)(H2,14,19,20)/q+1
InChIKeyLLBCQGONVAHWRO-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.26
Rot. Bonds5

About 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 118731313) has the molecular formula C13H12N5O4S3+ and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID118731313
Molecular FormulaC13H12N5O4S3+
Molecular Weight398.47 g/mol
Exact Mass398.00
IUPAC Name5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1
InChIInChI=1S/C13H12N5O4S3/c14-24(19,20)13-16-15-12(23-13)17-25(21,22)11-6-4-10(5-7-11)18-8-2-1-3-9-18/h1-9H,(H,15,17)(H2,14,19,20)/q+1
InChIKeyLLBCQGONVAHWRO-UHFFFAOYSA-N
XLogP0.26
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 118731313) is 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.
What is the InChIKey of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is LLBCQGONVAHWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N5O4S3/c14-24(19,20)13-16-15-12(23-13)17-25(21,22)11-6-4-10(5-7-11)18-8-2-1-3-9-18/h1-9H,(H,15,17)(H2,14,19,20)/q+1.
What are the key properties of 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 398.47 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyridin-1-ium-1-ylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 118731313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).