3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

C22H18N2O8S — CID 46632163

IUPAC3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C22H18N2O8S/c25-20(15-5-9-17(10-6-15)33(30,31)23-14-13-22(26)27)11-7-16-8-12-21(32-16)18-3-1-2-4-19(18)24(28)29/h1-12,23H,13-14H2,(H,26,27)/b11-7+
InChIKeyDRNJUEDNCKKEJI-YRNVUSSQSA-N
MW470.46 g/mol
LogP3.50
Rot. Bonds10

About 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 46632163) has the molecular formula C22H18N2O8S and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
PubChem CID46632163
Molecular FormulaC22H18N2O8S
Molecular Weight470.46 g/mol
Exact Mass470.08
IUPAC Name3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C22H18N2O8S/c25-20(15-5-9-17(10-6-15)33(30,31)23-14-13-22(26)27)11-7-16-8-12-21(32-16)18-3-1-2-4-19(18)24(28)29/h1-12,23H,13-14H2,(H,26,27)/b11-7+
InChIKeyDRNJUEDNCKKEJI-YRNVUSSQSA-N
XLogP3.50
TPSA156.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
CID 24508679
2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474474
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 72688376
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403
(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335801
(E)-N-(2-methoxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244910
3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 34427802
(E)-N-(2,5-dichlorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244901

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid (CID 46632163) is 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is DRNJUEDNCKKEJI-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H18N2O8S/c25-20(15-5-9-17(10-6-15)33(30,31)23-14-13-22(26)27)11-7-16-8-12-21(32-16)18-3-1-2-4-19(18)24(28)29/h1-12,23H,13-14H2,(H,26,27)/b11-7+.
What are the key properties of 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 470.46 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 46632163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).