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

C10H11N5O4S2 — CID 107642974

IUPAC3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)s1
InChIInChI=1S/C10H11N5O4S2/c1-2-9-12-13-10(20-9)14-21(18,19)6-3-4-8(15(16)17)7(11)5-6/h3-5H,2,11H2,1H3,(H,13,14)
InChIKeyZJLGFRGDZGSRMX-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.39
Rot. Bonds5

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

3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 107642974) 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)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
PubChem CID107642974
Molecular FormulaC10H11N5O4S2
Molecular Weight329.36 g/mol
Exact Mass329.03
IUPAC Name3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)s1
InChIInChI=1S/C10H11N5O4S2/c1-2-9-12-13-10(20-9)14-21(18,19)6-3-4-8(15(16)17)7(11)5-6/h3-5H,2,11H2,1H3,(H,13,14)
InChIKeyZJLGFRGDZGSRMX-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

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-nitrobenzenesulfonamide
CID 5179184
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide
CID 107642937
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
CID 106089691
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
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (CID 107642974) is 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)s1.
What is the InChIKey of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is ZJLGFRGDZGSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S2/c1-2-9-12-13-10(20-9)14-21(18,19)6-3-4-8(15(16)17)7(11)5-6/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)-4-nitrobenzenesulfonamide?
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-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)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 107642974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).