N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide

C24H21N3O6S — CID 46499397

IUPACN-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)o3)C2=O)cc1
InChIInChI=1S/C24H21N3O6S/c1-3-16-4-8-18(9-5-16)27-24(30)21(23(29)25-27)14-19-10-13-22(33-19)17-6-11-20(12-7-17)34(31,32)26-15(2)28/h4-14H,3H2,1-2H3,(H,25,29)(H,26,28)/b21-14-
InChIKeyVSKDIJSFXCKKJU-STZFKDTASA-N
MW479.51 g/mol
LogP2.80
Rot. Bonds6

About N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide

N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide (PubChem CID 46499397) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
PubChem CID46499397
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC NameN-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)o3)C2=O)cc1
InChIInChI=1S/C24H21N3O6S/c1-3-16-4-8-18(9-5-16)27-24(30)21(23(29)25-27)14-19-10-13-22(33-19)17-6-11-20(12-7-17)34(31,32)26-15(2)28/h4-14H,3H2,1-2H3,(H,25,29)(H,26,28)/b21-14-
InChIKeyVSKDIJSFXCKKJU-STZFKDTASA-N
XLogP2.80
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide (CID 46499397) is N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide is CCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)o3)C2=O)cc1.
What is the InChIKey of N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?
The InChIKey is VSKDIJSFXCKKJU-STZFKDTASA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-3-16-4-8-18(9-5-16)27-24(30)21(23(29)25-27)14-19-10-13-22(33-19)17-6-11-20(12-7-17)34(31,32)26-15(2)28/h4-14H,3H2,1-2H3,(H,25,29)(H,26,28)/b21-14-.
What are the key properties of N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?
N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide has a molecular weight of 479.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 46499397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).