(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile

C20H14N2O6S — CID 2210134

IUPAC(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14N2O6S/c21-13-20(29(25,26)19-4-2-1-3-5-19)12-17-10-11-18(28-17)14-27-16-8-6-15(7-9-16)22(23)24/h1-12H,14H2/b20-12+
InChIKeyPAXWIPCTTAYBDV-UDWIEESQSA-N
MW410.41 g/mol
LogP4.11
Rot. Bonds7

About (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile (PubChem CID 2210134) has the molecular formula C20H14N2O6S and a molecular weight of 410.41 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile
PubChem CID2210134
Molecular FormulaC20H14N2O6S
Molecular Weight410.41 g/mol
Exact Mass410.06
IUPAC Name(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14N2O6S/c21-13-20(29(25,26)19-4-2-1-3-5-19)12-17-10-11-18(28-17)14-27-16-8-6-15(7-9-16)22(23)24/h1-12H,14H2/b20-12+
InChIKeyPAXWIPCTTAYBDV-UDWIEESQSA-N
XLogP4.11
TPSA123.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 17280419
(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2135445
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4994389
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 17270038
2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile
CID 4170744
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
(E)-1-(2-methylpyrazol-3-yl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 6211631
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 4557739
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2124251

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile (CID 2210134) is (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile?
The InChIKey is PAXWIPCTTAYBDV-UDWIEESQSA-N. The full InChI is InChI=1S/C20H14N2O6S/c21-13-20(29(25,26)19-4-2-1-3-5-19)12-17-10-11-18(28-17)14-27-16-8-6-15(7-9-16)22(23)24/h1-12H,14H2/b20-12+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile has a molecular weight of 410.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2210134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).