N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate

C18H14N3O6S- — CID 2224739

IUPACN-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2/C([O-])=N\Cc2ccco2)cc1
InChIInChI=1S/C18H15N3O6S/c22-18(19-12-14-4-3-11-27-14)16-5-1-2-6-17(16)20-28(25,26)15-9-7-13(8-10-15)21(23)24/h1-11,20H,12H2,(H,19,22)/p-1
InChIKeyLPOPUJLNINQHQN-UHFFFAOYSA-M
MW400.39 g/mol
LogP2.30
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate

N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate (PubChem CID 2224739) has the molecular formula C18H14N3O6S- and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate
PubChem CID2224739
Molecular FormulaC18H14N3O6S-
Molecular Weight400.39 g/mol
Exact Mass400.06
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2/C([O-])=N\Cc2ccco2)cc1
InChIInChI=1S/C18H15N3O6S/c22-18(19-12-14-4-3-11-27-14)16-5-1-2-6-17(16)20-28(25,26)15-9-7-13(8-10-15)21(23)24/h1-11,20H,12H2,(H,19,22)/p-1
InChIKeyLPOPUJLNINQHQN-UHFFFAOYSA-M
XLogP2.30
TPSA137.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate (CID 2224739) is N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2/C([O-])=N\Cc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate?
The InChIKey is LPOPUJLNINQHQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N3O6S/c22-18(19-12-14-4-3-11-27-14)16-5-1-2-6-17(16)20-28(25,26)15-9-7-13(8-10-15)21(23)24/h1-11,20H,12H2,(H,19,22)/p-1.
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate?
N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate has a molecular weight of 400.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate is sourced from PubChem (CID 2224739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).