N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide

C25H26N4O5S — CID 94839793

IUPACN'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C25H26N4O5S/c1-3-15-26-24(30)25(31)28-27-16-21-11-12-22(34-21)18-29(17-20-7-5-4-6-8-20)35(32,33)23-13-9-19(2)10-14-23/h3-14,16H,1,15,17-18H2,2H3,(H,26,30)(H,28,31)/b27-16+
InChIKeyCJPUWTXKOCNIHD-JVWAILMASA-N
MW494.57 g/mol
LogP2.73
Rot. Bonds10

About N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide

N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 94839793) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
PubChem CID94839793
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C25H26N4O5S/c1-3-15-26-24(30)25(31)28-27-16-21-11-12-22(34-21)18-29(17-20-7-5-4-6-8-20)35(32,33)23-13-9-19(2)10-14-23/h3-14,16H,1,15,17-18H2,2H3,(H,26,30)(H,28,31)/b27-16+
InChIKeyCJPUWTXKOCNIHD-JVWAILMASA-N
XLogP2.73
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94839800
N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 98062111
ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 98075359
N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 98062485
N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 99655394
N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
CID 98062145
N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 98155489
N-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 98062472
N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 98062613
N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 99683424
N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide
CID 99652804
N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 99655386

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide (CID 94839793) is N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1.
What is the InChIKey of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is CJPUWTXKOCNIHD-JVWAILMASA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-3-15-26-24(30)25(31)28-27-16-21-11-12-22(34-21)18-29(17-20-7-5-4-6-8-20)35(32,33)23-13-9-19(2)10-14-23/h3-14,16H,1,15,17-18H2,2H3,(H,26,30)(H,28,31)/b27-16+.
What are the key properties of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide?
N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 494.57 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 94839793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).