4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide

C19H19N5O6S2 — CID 18562154

IUPAC4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H19N5O6S2/c1-23(2)32(28,29)16-9-5-14(6-10-16)18(25)20-11-17-21-22-19(30-17)31-12-13-3-7-15(8-4-13)24(26)27/h3-10H,11-12H2,1-2H3,(H,20,25)
InChIKeyWDMAMRUTMLXGSL-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.45
Rot. Bonds9

About 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide

4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 18562154) has the molecular formula C19H19N5O6S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID18562154
Molecular FormulaC19H19N5O6S2
Molecular Weight477.52 g/mol
Exact Mass477.08
IUPAC Name4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H19N5O6S2/c1-23(2)32(28,29)16-9-5-14(6-10-16)18(25)20-11-17-21-22-19(30-17)31-12-13-3-7-15(8-4-13)24(26)27/h3-10H,11-12H2,1-2H3,(H,20,25)
InChIKeyWDMAMRUTMLXGSL-UHFFFAOYSA-N
XLogP2.45
TPSA148.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.45
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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Related Compounds

4-(dimethylsulfamoyl)-N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7502536
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502346
ethyl 2-[[2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 44921275
4-(dimethylsulfamoyl)-N-[(4-ethylphenyl)methyl]benzamide
CID 110779528
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
N,N-dimethyl-2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1467910
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877
N,N-dimethyl-4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 134010652
4-(dimethylsulfamoyl)-N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
CID 110320250
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 55812377
N-methyl-4-[[methyl-(4-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541991

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 18562154) is 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is WDMAMRUTMLXGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S2/c1-23(2)32(28,29)16-9-5-14(6-10-16)18(25)20-11-17-21-22-19(30-17)31-12-13-3-7-15(8-4-13)24(26)27/h3-10H,11-12H2,1-2H3,(H,20,25).
What are the key properties of 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide?
4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 18562154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).