3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide

C10H11N5O5S — CID 106407950

IUPAC3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2ncno2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O5S/c11-8-5-7(1-2-9(8)15(16)17)21(18,19)14-4-3-10-12-6-13-20-10/h1-2,5-6,14H,3-4,11H2
InChIKeyMUCRYZBUPXVOFM-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.08
Rot. Bonds6

About 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide

3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106407950) has the molecular formula C10H11N5O5S and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106407950
Molecular FormulaC10H11N5O5S
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2ncno2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O5S/c11-8-5-7(1-2-9(8)15(16)17)21(18,19)14-4-3-10-12-6-13-20-10/h1-2,5-6,14H,3-4,11H2
InChIKeyMUCRYZBUPXVOFM-UHFFFAOYSA-N
XLogP0.08
TPSA154.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.08
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

4-amino-2-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407917
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
3-(aminomethyl)-4-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106411175
2-hydrazinyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridine-4-sulfonamide
CID 106401561
3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 82847383
4-(methylaminomethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106402341
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(propylamino)pyridine-4-sulfonamide
CID 106407859
3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 82846881
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82846355
6-amino-2,3-dimethyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106392251
4-amino-2,6-dichloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106392197

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide (CID 106407950) is 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCCc2ncno2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is MUCRYZBUPXVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5S/c11-8-5-7(1-2-9(8)15(16)17)21(18,19)14-4-3-10-12-6-13-20-10/h1-2,5-6,14H,3-4,11H2.
What are the key properties of 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 313.30 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106407950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).