4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C16H12N4O6S2 — CID 162655484

IUPAC4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H12N4O6S2/c17-28(24,25)13-7-3-11(4-8-13)15-18-19-16(26-15)27-9-14(21)10-1-5-12(6-2-10)20(22)23/h1-8H,9H2,(H2,17,24,25)
InChIKeyHMAVCDJYLIPXAM-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.27
Rot. Bonds7

About 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 162655484) has the molecular formula C16H12N4O6S2 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID162655484
Molecular FormulaC16H12N4O6S2
Molecular Weight420.43 g/mol
Exact Mass420.02
IUPAC Name4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H12N4O6S2/c17-28(24,25)13-7-3-11(4-8-13)15-18-19-16(26-15)27-9-14(21)10-1-5-12(6-2-10)20(22)23/h1-8H,9H2,(H2,17,24,25)
InChIKeyHMAVCDJYLIPXAM-UHFFFAOYSA-N
XLogP2.27
TPSA159.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 162655484) is 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is HMAVCDJYLIPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S2/c17-28(24,25)13-7-3-11(4-8-13)15-18-19-16(26-15)27-9-14(21)10-1-5-12(6-2-10)20(22)23/h1-8H,9H2,(H2,17,24,25).
What are the key properties of 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 420.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 162655484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).