2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid

C13H12N2O7S — CID 50894682

IUPAC2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccco1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O7S/c16-13(17)9-14(8-11-4-2-6-22-11)23(20,21)12-5-1-3-10(7-12)15(18)19/h1-7H,8-9H2,(H,16,17)
InChIKeyCHAVLRWVPJYKTI-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.46
Rot. Bonds7

About 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid

2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 50894682) has the molecular formula C13H12N2O7S and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid
PubChem CID50894682
Molecular FormulaC13H12N2O7S
Molecular Weight340.31 g/mol
Exact Mass340.04
IUPAC Name2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccco1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O7S/c16-13(17)9-14(8-11-4-2-6-22-11)23(20,21)12-5-1-3-10(7-12)15(18)19/h1-7H,8-9H2,(H,16,17)
InChIKeyCHAVLRWVPJYKTI-UHFFFAOYSA-N
XLogP1.46
TPSA130.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetic acid
CID 716043
2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl chloride
CID 50894746
N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260179
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl chloride
CID 50894442
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
3,4-dichloro-N-(furan-2-ylmethyl)-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 4792591
N-(furan-2-ylmethyl)-4-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084763
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetamide
CID 50894441
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
2-[furan-2-ylmethyl-(3-methylphenyl)sulfonylamino]-N-(4-methylphenyl)acetamide
CID 4787933
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid (CID 50894682) is 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1ccco1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is CHAVLRWVPJYKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O7S/c16-13(17)9-14(8-11-4-2-6-22-11)23(20,21)12-5-1-3-10(7-12)15(18)19/h1-7H,8-9H2,(H,16,17).
What are the key properties of 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid?
2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 340.31 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 50894682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).