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

C13H10N4O5S2 — CID 92801370

IUPAC4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C13H10N4O5S2/c18-17(19)9-3-5-10(6-4-9)24(20,21)14-8-12-15-13(16-22-12)11-2-1-7-23-11/h1-7,14H,8H2
InChIKeyVUYXGQGJKRDBOM-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.18
Rot. Bonds6

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

4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 92801370) has the molecular formula C13H10N4O5S2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
PubChem CID92801370
Molecular FormulaC13H10N4O5S2
Molecular Weight366.38 g/mol
Exact Mass366.01
IUPAC Name4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C13H10N4O5S2/c18-17(19)9-3-5-10(6-4-9)24(20,21)14-8-12-15-13(16-22-12)11-2-1-7-23-11/h1-7,14H,8H2
InChIKeyVUYXGQGJKRDBOM-UHFFFAOYSA-N
XLogP2.18
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-(cyclopropanecarbonyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110632113
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110293472
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
2-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dihydroindole-5-sulfonamide
CID 110293482
2-(4-nitrophenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 46516886
4-ethoxy-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 110323282
3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 92801391
3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 17452778
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110323255
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]ethanesulfonamide
CID 110323231
3-(benzenesulfonyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110310602
5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide (CID 92801370) is 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is VUYXGQGJKRDBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5S2/c18-17(19)9-3-5-10(6-4-9)24(20,21)14-8-12-15-13(16-22-12)11-2-1-7-23-11/h1-7,14H,8H2.
What are the key properties of 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 366.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 92801370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).