4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide

C9H7N5O5S2 — CID 127048994

IUPAC4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESNS(=O)(=O)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H7N5O5S2/c10-21(18,19)9-13-12-8(20-9)11-7(15)5-1-3-6(4-2-5)14(16)17/h1-4H,(H2,10,18,19)(H,11,12,15)
InChIKeyXGAOILXUBFKZJF-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.35
Rot. Bonds4

About 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide

4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 127048994) has the molecular formula C9H7N5O5S2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID127048994
Molecular FormulaC9H7N5O5S2
Molecular Weight329.32 g/mol
Exact Mass328.99
IUPAC Name4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESNS(=O)(=O)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H7N5O5S2/c10-21(18,19)9-13-12-8(20-9)11-7(15)5-1-3-6(4-2-5)14(16)17/h1-4H,(H2,10,18,19)(H,11,12,15)
InChIKeyXGAOILXUBFKZJF-UHFFFAOYSA-N
XLogP0.35
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 146247386
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 810799
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 5022227
4-nitro-N-(thiatriazol-5-yl)benzamide
CID 19114267
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 17319555
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
CID 123430728
4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17011935
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51199280
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide (CID 127048994) is 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide is NS(=O)(=O)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is XGAOILXUBFKZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O5S2/c10-21(18,19)9-13-12-8(20-9)11-7(15)5-1-3-6(4-2-5)14(16)17/h1-4H,(H2,10,18,19)(H,11,12,15).
What are the key properties of 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 329.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 127048994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).