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

C28H25FN4O5S — CID 98062111

IUPACN'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C28H25FN4O5S/c1-20-7-15-26(16-8-20)39(36,37)33(18-21-5-3-2-4-6-21)19-25-14-13-24(38-25)17-30-32-28(35)27(34)31-23-11-9-22(29)10-12-23/h2-17H,18-19H2,1H3,(H,31,34)(H,32,35)/b30-17+
InChIKeyOFHSIALWUGMWIL-OCSSWDANSA-N
MW548.60 g/mol
LogP4.21
Rot. Bonds9

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

N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 98062111) has the molecular formula C28H25FN4O5S and a molecular weight of 548.60 g/mol. Its IUPAC name is N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID98062111
Molecular FormulaC28H25FN4O5S
Molecular Weight548.60 g/mol
Exact Mass548.15
IUPAC NameN'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C28H25FN4O5S/c1-20-7-15-26(16-8-20)39(36,37)33(18-21-5-3-2-4-6-21)19-25-14-13-24(38-25)17-30-32-28(35)27(34)31-23-11-9-22(29)10-12-23/h2-17H,18-19H2,1H3,(H,31,34)(H,32,35)/b30-17+
InChIKeyOFHSIALWUGMWIL-OCSSWDANSA-N
XLogP4.21
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.21
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 98075359
N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94839793
N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 99655394
N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 98062485
N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 98062613
N-(2-ethoxyphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 98155489
N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 99655386
N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide
CID 99652804
N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 99653005
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-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 99653063
N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
CID 98062145

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 98062111) is N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)o2)cc1.
What is the InChIKey of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is OFHSIALWUGMWIL-OCSSWDANSA-N. The full InChI is InChI=1S/C28H25FN4O5S/c1-20-7-15-26(16-8-20)39(36,37)33(18-21-5-3-2-4-6-21)19-25-14-13-24(38-25)17-30-32-28(35)27(34)31-23-11-9-22(29)10-12-23/h2-17H,18-19H2,1H3,(H,31,34)(H,32,35)/b30-17+.
What are the key properties of N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 548.60 g/mol, XLogP of 4.21, 9 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-(4-fluorophenyl)oxamide is sourced from PubChem (CID 98062111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).