3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

C19H10BrFN2O5S — CID 4557739

IUPAC3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H10BrFN2O5S/c20-18-9-13(23(24)25)3-7-17(18)19-8-4-14(28-19)10-16(11-22)29(26,27)15-5-1-12(21)2-6-15/h1-10H
InChIKeyBQQWWTSZFZPZHI-UHFFFAOYSA-N
MW477.27 g/mol
LogP5.09
Rot. Bonds5

About 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 4557739) has the molecular formula C19H10BrFN2O5S and a molecular weight of 477.27 g/mol. Its IUPAC name is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID4557739
Molecular FormulaC19H10BrFN2O5S
Molecular Weight477.27 g/mol
Exact Mass475.95
IUPAC Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H10BrFN2O5S/c20-18-9-13(23(24)25)3-7-17(18)19-8-4-14(28-19)10-16(11-22)29(26,27)15-5-1-12(21)2-6-15/h1-10H
InChIKeyBQQWWTSZFZPZHI-UHFFFAOYSA-N
XLogP5.09
TPSA114.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2124251
(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2135445
3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3989383
(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 4685118
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5345846

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (CID 4557739) is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is BQQWWTSZFZPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrFN2O5S/c20-18-9-13(23(24)25)3-7-17(18)19-8-4-14(28-19)10-16(11-22)29(26,27)15-5-1-12(21)2-6-15/h1-10H.
What are the key properties of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 477.27 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4557739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).