(2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide

C29H26N2O6S — CID 143851669

IUPAC(2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide
SMILESC=C/C(C=O)=C(\C=C)C(=O)N(C)c1ccc(S(=O)(=O)c2ccc(N3C(=O)C(=C/C)/C(=C\C)C3=O)cc2)cc1
InChIInChI=1S/C29H26N2O6S/c1-6-19(18-32)24(7-2)27(33)30(5)20-10-14-22(15-11-20)38(36,37)23-16-12-21(13-17-23)31-28(34)25(8-3)26(9-4)29(31)35/h6-18H,1-2H2,3-5H3/b24-19-,25-8+,26-9+
InChIKeyUSRSDTKFQAAYAP-IFJYIISPSA-N
MW530.60 g/mol
LogP4.12
Rot. Bonds8

About (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide

(2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide (PubChem CID 143851669) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide
PubChem CID143851669
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Name(2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide
SMILESC=C/C(C=O)=C(\C=C)C(=O)N(C)c1ccc(S(=O)(=O)c2ccc(N3C(=O)C(=C/C)/C(=C\C)C3=O)cc2)cc1
InChIInChI=1S/C29H26N2O6S/c1-6-19(18-32)24(7-2)27(33)30(5)20-10-14-22(15-11-20)38(36,37)23-16-12-21(13-17-23)31-28(34)25(8-3)26(9-4)29(31)35/h6-18H,1-2H2,3-5H3/b24-19-,25-8+,26-9+
InChIKeyUSRSDTKFQAAYAP-IFJYIISPSA-N
XLogP4.12
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide?
The IUPAC name of (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide (CID 143851669) is (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide.
What is the SMILES notation for (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide?
The canonical SMILES for (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide is C=C/C(C=O)=C(\C=C)C(=O)N(C)c1ccc(S(=O)(=O)c2ccc(N3C(=O)C(=C/C)/C(=C\C)C3=O)cc2)cc1.
What is the InChIKey of (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide?
The InChIKey is USRSDTKFQAAYAP-IFJYIISPSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-6-19(18-32)24(7-2)27(33)30(5)20-10-14-22(15-11-20)38(36,37)23-16-12-21(13-17-23)31-28(34)25(8-3)26(9-4)29(31)35/h6-18H,1-2H2,3-5H3/b24-19-,25-8+,26-9+.
What are the key properties of (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide?
(2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide has a molecular weight of 530.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[4-[4-[(3E,4E)-3,4-di(ethylidene)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylphenyl]-2-ethenyl-3-formyl-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 143851669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).