(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide

C31H26N2O5S — CID 10209036

IUPAC(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C31H26N2O5S/c1-2-29(24-10-5-3-6-11-24)31(25-12-7-4-8-13-25)26-19-16-23(17-20-26)18-21-30(34)32-39(37,38)28-15-9-14-27(22-28)33(35)36/h3-22H,2H2,1H3,(H,32,34)/b21-18+,31-29-
InChIKeyVYNZFCGMLQOZDG-JPXVSUISSA-N
MW538.63 g/mol
LogP6.48
Rot. Bonds9

About (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide

(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide (PubChem CID 10209036) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide
PubChem CID10209036
Molecular FormulaC31H26N2O5S
Molecular Weight538.63 g/mol
Exact Mass538.16
IUPAC Name(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C31H26N2O5S/c1-2-29(24-10-5-3-6-11-24)31(25-12-7-4-8-13-25)26-19-16-23(17-20-26)18-21-30(34)32-39(37,38)28-15-9-14-27(22-28)33(35)36/h3-22H,2H2,1H3,(H,32,34)/b21-18+,31-29-
InChIKeyVYNZFCGMLQOZDG-JPXVSUISSA-N
XLogP6.48
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid
CID 10230505
(E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 69301922
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
CID 24989954
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
(E)-N-(4-bromophenyl)sulfonyl-3-(4-nitrophenyl)prop-2-enamide
CID 56668371
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
phenacyl 3-nitrobenzenesulfonate
CID 71336544
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide (CID 10209036) is (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide is CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide?
The InChIKey is VYNZFCGMLQOZDG-JPXVSUISSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-2-29(24-10-5-3-6-11-24)31(25-12-7-4-8-13-25)26-19-16-23(17-20-26)18-21-30(34)32-39(37,38)28-15-9-14-27(22-28)33(35)36/h3-22H,2H2,1H3,(H,32,34)/b21-18+,31-29-.
What are the key properties of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide?
(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide has a molecular weight of 538.63 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 10209036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).