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

C10H10N4O4S2 — CID 5179184

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H10N4O4S2/c1-2-9-11-12-10(19-9)13-20(17,18)8-5-3-4-7(6-8)14(15)16/h3-6H,2H2,1H3,(H,12,13)
InChIKeyZZVQPROPNDJISY-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.81
Rot. Bonds5

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 5179184) has the molecular formula C10H10N4O4S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
PubChem CID5179184
Molecular FormulaC10H10N4O4S2
Molecular Weight314.35 g/mol
Exact Mass314.01
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H10N4O4S2/c1-2-9-11-12-10(19-9)13-20(17,18)8-5-3-4-7(6-8)14(15)16/h3-6H,2H2,1H3,(H,12,13)
InChIKeyZZVQPROPNDJISY-UHFFFAOYSA-N
XLogP1.81
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.81
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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Related Compounds

3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide
CID 107642106
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypropyl)benzenesulfonamide
CID 107642763
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide
CID 107642937
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide (CID 5179184) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is ZZVQPROPNDJISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S2/c1-2-9-11-12-10(19-9)13-20(17,18)8-5-3-4-7(6-8)14(15)16/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 314.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5179184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).