N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide

C12H14N4O4S2 — CID 2289519

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)(C)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H14N4O4S2/c1-12(2,3)10-13-14-11(21-10)15-22(19,20)9-6-4-8(5-7-9)16(17)18/h4-7H,1-3H3,(H,14,15)
InChIKeyWIWRVTXHWSPXQY-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.54
Rot. Bonds4

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 2289519) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
PubChem CID2289519
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)(C)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H14N4O4S2/c1-12(2,3)10-13-14-11(21-10)15-22(19,20)9-6-4-8(5-7-9)16(17)18/h4-7H,1-3H3,(H,14,15)
InChIKeyWIWRVTXHWSPXQY-UHFFFAOYSA-N
XLogP2.54
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (CID 2289519) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is CC(C)(C)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WIWRVTXHWSPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-12(2,3)10-13-14-11(21-10)15-22(19,20)9-6-4-8(5-7-9)16(17)18/h4-7H,1-3H3,(H,14,15).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 342.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2289519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).