N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C18H18N4O6S2 — CID 16961600

IUPACN,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S/C=C/c3ccc([N+](=O)[O-])o3)o2)c1
InChIInChI=1S/C18H18N4O6S2/c1-3-21(4-2)30(25,26)15-7-5-6-13(12-15)17-19-20-18(28-17)29-11-10-14-8-9-16(27-14)22(23)24/h5-12H,3-4H2,1-2H3/b11-10+
InChIKeyVIEXEULFBMBREA-ZHACJKMWSA-N
MW450.50 g/mol
LogP4.03
Rot. Bonds9

About N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 16961600) has the molecular formula C18H18N4O6S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID16961600
Molecular FormulaC18H18N4O6S2
Molecular Weight450.50 g/mol
Exact Mass450.07
IUPAC NameN,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S/C=C/c3ccc([N+](=O)[O-])o3)o2)c1
InChIInChI=1S/C18H18N4O6S2/c1-3-21(4-2)30(25,26)15-7-5-6-13(12-15)17-19-20-18(28-17)29-11-10-14-8-9-16(27-14)22(23)24/h5-12H,3-4H2,1-2H3/b11-10+
InChIKeyVIEXEULFBMBREA-ZHACJKMWSA-N
XLogP4.03
TPSA132.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
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'}

Analyze N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 16961600) is N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S/C=C/c3ccc([N+](=O)[O-])o3)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is VIEXEULFBMBREA-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H18N4O6S2/c1-3-21(4-2)30(25,26)15-7-5-6-13(12-15)17-19-20-18(28-17)29-11-10-14-8-9-16(27-14)22(23)24/h5-12H,3-4H2,1-2H3/b11-10+.
What are the key properties of N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 450.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 16961600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).