4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide

C20H19N3O9S — CID 173173903

IUPAC4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
SMILESCOc1ccc(C=CNS(=O)(=O)CC(=O)C=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O9S/c1-31-19-7-4-14(11-17(19)22(25)26)3-6-16(24)13-33(29,30)21-10-9-15-5-8-20(32-2)18(12-15)23(27)28/h3-12,21H,13H2,1-2H3
InChIKeyLBYAOBUXIVVXIE-UHFFFAOYSA-N
MW477.45 g/mol
LogP2.69
Rot. Bonds11

About 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide

4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide (PubChem CID 173173903) has the molecular formula C20H19N3O9S and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
PubChem CID173173903
Molecular FormulaC20H19N3O9S
Molecular Weight477.45 g/mol
Exact Mass477.08
IUPAC Name4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
SMILESCOc1ccc(C=CNS(=O)(=O)CC(=O)C=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O9S/c1-31-19-7-4-14(11-17(19)22(25)26)3-6-16(24)13-33(29,30)21-10-9-15-5-8-20(32-2)18(12-15)23(27)28/h3-12,21H,13H2,1-2H3
InChIKeyLBYAOBUXIVVXIE-UHFFFAOYSA-N
XLogP2.69
TPSA167.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
(E)-2-(4-methoxy-3-nitrophenyl)-N-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]sulfonylethenesulfonamide
CID 57480489
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
CID 69486170
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
(E)-3-(4-hydroxyphenyl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 84552248
4-methoxy-3-nitrobenzaldehyde
CID 700608
N,N-diethyl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-enamide
CID 78015760

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide (CID 173173903) is 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide is COc1ccc(C=CNS(=O)(=O)CC(=O)C=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
The InChIKey is LBYAOBUXIVVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O9S/c1-31-19-7-4-14(11-17(19)22(25)26)3-6-16(24)13-33(29,30)21-10-9-15-5-8-20(32-2)18(12-15)23(27)28/h3-12,21H,13H2,1-2H3.
What are the key properties of 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide has a molecular weight of 477.45 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide is sourced from PubChem (CID 173173903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).