2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate

C13H12N3O7S- — CID 7063211

IUPAC2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESO=C([O-])CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O7S/c17-13(18)8-15-24(21,22)10-3-4-11(12(6-10)16(19)20)14-7-9-2-1-5-23-9/h1-6,14-15H,7-8H2,(H,17,18)/p-1
InChIKeyWOKURNVOTCOPJS-UHFFFAOYSA-M
MW354.32 g/mol
LogP-0.17
Rot. Bonds8

About 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate

2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 7063211) has the molecular formula C13H12N3O7S- and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID7063211
Molecular FormulaC13H12N3O7S-
Molecular Weight354.32 g/mol
Exact Mass354.04
IUPAC Name2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESO=C([O-])CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O7S/c17-13(18)8-15-24(21,22)10-3-4-11(12(6-10)16(19)20)14-7-9-2-1-5-23-9/h1-6,14-15H,7-8H2,(H,17,18)/p-1
InChIKeyWOKURNVOTCOPJS-UHFFFAOYSA-M
XLogP-0.17
TPSA154.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 4831855
(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 16961726
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42985385
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 5016410
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
N-(furan-2-ylmethyl)-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetamide
CID 86989267
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
CID 7063526
N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9113582
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 7063211) is 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate is O=C([O-])CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is WOKURNVOTCOPJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N3O7S/c17-13(18)8-15-24(21,22)10-3-4-11(12(6-10)16(19)20)14-7-9-2-1-5-23-9/h1-6,14-15H,7-8H2,(H,17,18)/p-1.
What are the key properties of 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 354.32 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 7063211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).