methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate

C14H14N2O7S — CID 50894542

IUPACmethyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O7S/c1-22-14(17)10-15(9-11-5-4-8-23-11)24(20,21)13-7-3-2-6-12(13)16(18)19/h2-8H,9-10H2,1H3
InChIKeyCDBYPRADDMIRCJ-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.55
Rot. Bonds7

About methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate

methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate (PubChem CID 50894542) has the molecular formula C14H14N2O7S and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate
PubChem CID50894542
Molecular FormulaC14H14N2O7S
Molecular Weight354.34 g/mol
Exact Mass354.05
IUPAC Namemethyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O7S/c1-22-14(17)10-15(9-11-5-4-8-23-11)24(20,21)13-7-3-2-6-12(13)16(18)19/h2-8H,9-10H2,1H3
InChIKeyCDBYPRADDMIRCJ-UHFFFAOYSA-N
XLogP1.55
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate (CID 50894542) is methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate is COC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate?
The InChIKey is CDBYPRADDMIRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O7S/c1-22-14(17)10-15(9-11-5-4-8-23-11)24(20,21)13-7-3-2-6-12(13)16(18)19/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate?
methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate has a molecular weight of 354.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 50894542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).