3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide

C25H21Cl2N3O5S — CID 176528444

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
SMILESO=C(C=C=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21Cl2N3O5S/c26-19-6-4-18(21(27)12-19)15-30-25-16(2-1-3-17(25)14-28-30)5-9-24(31)29-36(32,33)20-7-8-22-23(13-20)35-11-10-34-22/h4,6-9,12-14H,1-3,10-11,15H2,(H,29,31)
InChIKeyGFWIEJBITZWCMY-UHFFFAOYSA-N
MW546.43 g/mol
LogP4.39
Rot. Bonds5

About 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide

3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide (PubChem CID 176528444) has the molecular formula C25H21Cl2N3O5S and a molecular weight of 546.43 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
PubChem CID176528444
Molecular FormulaC25H21Cl2N3O5S
Molecular Weight546.43 g/mol
Exact Mass545.06
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
SMILESO=C(C=C=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21Cl2N3O5S/c26-19-6-4-18(21(27)12-19)15-30-25-16(2-1-3-17(25)14-28-30)5-9-24(31)29-36(32,33)20-7-8-22-23(13-20)35-11-10-34-22/h4,6-9,12-14H,1-3,10-11,15H2,(H,29,31)
InChIKeyGFWIEJBITZWCMY-UHFFFAOYSA-N
XLogP4.39
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide (CID 176528444) is 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide is O=C(C=C=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
The InChIKey is GFWIEJBITZWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5S/c26-19-6-4-18(21(27)12-19)15-30-25-16(2-1-3-17(25)14-28-30)5-9-24(31)29-36(32,33)20-7-8-22-23(13-20)35-11-10-34-22/h4,6-9,12-14H,1-3,10-11,15H2,(H,29,31).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide?
3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide has a molecular weight of 546.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide is sourced from PubChem (CID 176528444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).