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

C10H11N5O5S — CID 106408060

IUPAC3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O5S/c11-7-2-1-3-8(10(7)15(16)17)21(18,19)13-5-4-9-12-6-20-14-9/h1-3,6,13H,4-5,11H2
InChIKeyGORDYTSQZMRMOV-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.08
Rot. Bonds6

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

3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 106408060) has the molecular formula C10H11N5O5S and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
PubChem CID106408060
Molecular FormulaC10H11N5O5S
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O5S/c11-7-2-1-3-8(10(7)15(16)17)21(18,19)13-5-4-9-12-6-20-14-9/h1-3,6,13H,4-5,11H2
InChIKeyGORDYTSQZMRMOV-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

3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
2-(ethylamino)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408027
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197
5-amino-2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392465
3-amino-4-ethyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392459
3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 115993512

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide (CID 106408060) is 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide is Nc1cccc(S(=O)(=O)NCCc2ncon2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is GORDYTSQZMRMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5S/c11-7-2-1-3-8(10(7)15(16)17)21(18,19)13-5-4-9-12-6-20-14-9/h1-3,6,13H,4-5,11H2.
What are the key properties of 3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide?
3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-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-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106408060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).