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

C10H9ClN4O4S2 — CID 103740801

IUPAC4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H9ClN4O4S2/c1-2-9-12-13-10(20-9)14-21(18,19)6-3-4-7(11)8(5-6)15(16)17/h3-5H,2H2,1H3,(H,13,14)
InChIKeyGSZMLDPUAYJWJE-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.46
Rot. Bonds5

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

4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 103740801) has the molecular formula C10H9ClN4O4S2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
PubChem CID103740801
Molecular FormulaC10H9ClN4O4S2
Molecular Weight348.79 g/mol
Exact Mass347.98
IUPAC Name4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H9ClN4O4S2/c1-2-9-12-13-10(20-9)14-21(18,19)6-3-4-7(11)8(5-6)15(16)17/h3-5H,2H2,1H3,(H,13,14)
InChIKeyGSZMLDPUAYJWJE-UHFFFAOYSA-N
XLogP2.46
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.46
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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 10810971
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106089720
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069
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)benzenesulfonamide
CID 20983487
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108780347

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide (CID 103740801) is 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is GSZMLDPUAYJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O4S2/c1-2-9-12-13-10(20-9)14-21(18,19)6-3-4-7(11)8(5-6)15(16)17/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 348.79 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 103740801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).