(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H14N2O5S — CID 2135445

IUPAC(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C20H14N2O5S/c1-14-5-8-18(9-6-14)28(25,26)19(13-21)12-17-7-10-20(27-17)15-3-2-4-16(11-15)22(23)24/h2-12H,1H3/b19-12-
InChIKeyDUTZVCQNCZSFAC-UNOMPAQXSA-N
MW394.41 g/mol
LogP4.50
Rot. Bonds5

About (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 2135445) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID2135445
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C20H14N2O5S/c1-14-5-8-18(9-6-14)28(25,26)19(13-21)12-17-7-10-20(27-17)15-3-2-4-16(11-15)22(23)24/h2-12H,1H3/b19-12-
InChIKeyDUTZVCQNCZSFAC-UNOMPAQXSA-N
XLogP4.50
TPSA114.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.50
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

(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2124251
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 4557739
2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771792
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828437
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 2135445) is (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is DUTZVCQNCZSFAC-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H14N2O5S/c1-14-5-8-18(9-6-14)28(25,26)19(13-21)12-17-7-10-20(27-17)15-3-2-4-16(11-15)22(23)24/h2-12H,1H3/b19-12-.
What are the key properties of (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 394.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2135445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).