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

C21H17Cl2N3O3S2 — CID 176526481

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(C=C=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H17Cl2N3O3S2/c22-17-8-6-16(18(23)11-17)13-26-21-14(3-1-4-15(21)12-24-26)7-9-19(27)25-31(28,29)20-5-2-10-30-20/h2,5-6,8-12H,1,3-4,13H2,(H,25,27)
InChIKeyJZFIYBXLZISHKQ-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.68
Rot. Bonds5

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

3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 176526481) has the molecular formula C21H17Cl2N3O3S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID176526481
Molecular FormulaC21H17Cl2N3O3S2
Molecular Weight494.43 g/mol
Exact Mass493.01
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(C=C=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H17Cl2N3O3S2/c22-17-8-6-16(18(23)11-17)13-26-21-14(3-1-4-15(21)12-24-26)7-9-19(27)25-31(28,29)20-5-2-10-30-20/h2,5-6,8-12H,1,3-4,13H2,(H,25,27)
InChIKeyJZFIYBXLZISHKQ-UHFFFAOYSA-N
XLogP4.68
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea
CID 146291789
1-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 146291544
[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl] N-(4-chlorophenyl)sulfonylcarbamate
CID 146293670
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea
CID 146291505
2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethylcarbamic acid
CID 146291773
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethanamine
CID 146291809
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N,N-dimethylethanamine
CID 146293880
(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626877
(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethanamine
CID 146291586
1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea
CID 146291870
1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea
CID 162461281

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 176526481) is 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide is O=C(C=C=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is JZFIYBXLZISHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3S2/c22-17-8-6-16(18(23)11-17)13-26-21-14(3-1-4-15(21)12-24-26)7-9-19(27)25-31(28,29)20-5-2-10-30-20/h2,5-6,8-12H,1,3-4,13H2,(H,25,27).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide?
3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 494.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 176526481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).