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

C10H11N5O4S2 — CID 107642937

IUPAC3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])s1
InChIInChI=1S/C10H11N5O4S2/c1-2-8-12-13-10(20-8)14-21(18,19)7-5-3-4-6(11)9(7)15(16)17/h3-5H,2,11H2,1H3,(H,13,14)
InChIKeyVGHZDXWXBMYUQG-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.39
Rot. Bonds5

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

3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 107642937) has the molecular formula C10H11N5O4S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide
PubChem CID107642937
Molecular FormulaC10H11N5O4S2
Molecular Weight329.36 g/mol
Exact Mass329.03
IUPAC Name3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])s1
InChIInChI=1S/C10H11N5O4S2/c1-2-8-12-13-10(20-8)14-21(18,19)7-5-3-4-6(11)9(7)15(16)17/h3-5H,2,11H2,1H3,(H,13,14)
InChIKeyVGHZDXWXBMYUQG-UHFFFAOYSA-N
XLogP1.39
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 115993561
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
2-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylbenzenesulfonamide
CID 107641384
2-(ethylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 107642976
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
2-(ethylaminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106089754
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 106000129
2-(ethylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-sulfonamide
CID 107642968
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide (CID 107642937) is 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])s1.
What is the InChIKey of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is VGHZDXWXBMYUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S2/c1-2-8-12-13-10(20-8)14-21(18,19)7-5-3-4-6(11)9(7)15(16)17/h3-5H,2,11H2,1H3,(H,13,14).
What are the key properties of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide?
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 329.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 107642937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).