N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C16H13N5O6S2 — CID 162658584

IUPACN-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C16H13N5O6S2/c17-29(25,26)13-6-4-10(5-7-13)15-19-20-16(27-15)28-9-14(22)18-11-2-1-3-12(8-11)21(23)24/h1-8H,9H2,(H,18,22)(H2,17,25,26)
InChIKeyUBHBYLSYDANZHC-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.02
Rot. Bonds7

About N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 162658584) has the molecular formula C16H13N5O6S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID162658584
Molecular FormulaC16H13N5O6S2
Molecular Weight435.44 g/mol
Exact Mass435.03
IUPAC NameN-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C16H13N5O6S2/c17-29(25,26)13-6-4-10(5-7-13)15-19-20-16(27-15)28-9-14(22)18-11-2-1-3-12(8-11)21(23)24/h1-8H,9H2,(H,18,22)(H2,17,25,26)
InChIKeyUBHBYLSYDANZHC-UHFFFAOYSA-N
XLogP2.02
TPSA171.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 162658584) is N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UBHBYLSYDANZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O6S2/c17-29(25,26)13-6-4-10(5-7-13)15-19-20-16(27-15)28-9-14(22)18-11-2-1-3-12(8-11)21(23)24/h1-8H,9H2,(H,18,22)(H2,17,25,26).
What are the key properties of N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 435.44 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 162658584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).