5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide

C8H7N5O5S3 — CID 11667431

IUPAC5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C8H7N5O5S3/c9-21(17,18)8-11-10-7(19-8)12-20(16)6-3-1-5(2-4-6)13(14)15/h1-4H,(H,10,12)(H2,9,17,18)
InChIKeyBEULGLCETLDRNQ-UHFFFAOYSA-N
MW349.38 g/mol
LogP0.23
Rot. Bonds5

About 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11667431) has the molecular formula C8H7N5O5S3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11667431
Molecular FormulaC8H7N5O5S3
Molecular Weight349.38 g/mol
Exact Mass348.96
IUPAC Name5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C8H7N5O5S3/c9-21(17,18)8-11-10-7(19-8)12-20(16)6-3-1-5(2-4-6)13(14)15/h1-4H,(H,10,12)(H2,9,17,18)
InChIKeyBEULGLCETLDRNQ-UHFFFAOYSA-N
XLogP0.23
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11667431) is 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NS(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is BEULGLCETLDRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O5S3/c9-21(17,18)8-11-10-7(19-8)12-20(16)6-3-1-5(2-4-6)13(14)15/h1-4H,(H,10,12)(H2,9,17,18).
What are the key properties of 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 349.38 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)sulfinylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11667431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).