[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate

C14H10N4O8S — CID 55643982

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)o1
InChIInChI=1S/C14H10N4O8S/c15-27(22,23)12-6-5-10(25-12)14(19)24-7-11-16-17-13(26-11)8-1-3-9(4-2-8)18(20)21/h1-6H,7H2,(H2,15,22,23)
InChIKeyNPLOWJPWNMOJCW-UHFFFAOYSA-N
MW394.32 g/mol
LogP1.24
Rot. Bonds6

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate (PubChem CID 55643982) has the molecular formula C14H10N4O8S and a molecular weight of 394.32 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate
PubChem CID55643982
Molecular FormulaC14H10N4O8S
Molecular Weight394.32 g/mol
Exact Mass394.02
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)o1
InChIInChI=1S/C14H10N4O8S/c15-27(22,23)12-6-5-10(25-12)14(19)24-7-11-16-17-13(26-11)8-1-3-9(4-2-8)18(20)21/h1-6H,7H2,(H2,15,22,23)
InChIKeyNPLOWJPWNMOJCW-UHFFFAOYSA-N
XLogP1.24
TPSA181.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968214
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(ethylsulfamoyl)benzoate
CID 55475359
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55459852
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552511
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014044
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55309780
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate (CID 55643982) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate is NS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate?
The InChIKey is NPLOWJPWNMOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O8S/c15-27(22,23)12-6-5-10(25-12)14(19)24-7-11-16-17-13(26-11)8-1-3-9(4-2-8)18(20)21/h1-6H,7H2,(H2,15,22,23).
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate has a molecular weight of 394.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 55643982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).