3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide

C11H12N4O5S — CID 82846900

IUPAC3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)Nc2cnoc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-2-12-10-5-9(3-4-11(10)15(16)17)21(18,19)14-8-6-13-20-7-8/h3-7,12,14H,2H2,1H3
InChIKeyHFIQXEJDTQXFHZ-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.82
Rot. Bonds6

About 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide

3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide (PubChem CID 82846900) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
PubChem CID82846900
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)Nc2cnoc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-2-12-10-5-9(3-4-11(10)15(16)17)21(18,19)14-8-6-13-20-7-8/h3-7,12,14H,2H2,1H3
InChIKeyHFIQXEJDTQXFHZ-UHFFFAOYSA-N
XLogP1.82
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(methylamino)-3-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62914714
3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 82845963
4-amino-2-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62913798
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
4-(ethylamino)-3-nitro-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62904139
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 54340665
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845650
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
5-(ethylamino)-N',N'-dimethyl-2-nitrobenzenesulfonohydrazide
CID 83023600

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide (CID 82846900) is 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide is CCNc1cc(S(=O)(=O)Nc2cnoc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide?
The InChIKey is HFIQXEJDTQXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-2-12-10-5-9(3-4-11(10)15(16)17)21(18,19)14-8-6-13-20-7-8/h3-7,12,14H,2H2,1H3.
What are the key properties of 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide?
3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 82846900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).