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

C10H10N4O5S2 — CID 103740820

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H10N4O5S2/c1-2-9-11-12-10(20-9)13-21(18,19)6-3-4-8(15)7(5-6)14(16)17/h3-5,15H,2H2,1H3,(H,12,13)
InChIKeyTUHPXAVJBJNTKY-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.52
Rot. Bonds5

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 103740820) has the molecular formula C10H10N4O5S2 and a molecular weight of 330.35 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID103740820
Molecular FormulaC10H10N4O5S2
Molecular Weight330.35 g/mol
Exact Mass330.01
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H10N4O5S2/c1-2-9-11-12-10(20-9)13-21(18,19)6-3-4-8(15)7(5-6)14(16)17/h3-5,15H,2H2,1H3,(H,12,13)
InChIKeyTUHPXAVJBJNTKY-UHFFFAOYSA-N
XLogP1.52
TPSA135.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
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
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 60785749
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
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
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 106000129

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 103740820) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is TUHPXAVJBJNTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5S2/c1-2-9-11-12-10(20-9)13-21(18,19)6-3-4-8(15)7(5-6)14(16)17/h3-5,15H,2H2,1H3,(H,12,13).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 330.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 103740820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).