N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide

C27H22BrClN4O5S — CID 99652804

IUPACN'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide
SMILESO=C(N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C27H22BrClN4O5S/c28-20-7-4-8-22(15-20)31-26(34)27(35)32-30-16-23-11-12-24(38-23)18-33(17-19-5-2-1-3-6-19)39(36,37)25-13-9-21(29)10-14-25/h1-16H,17-18H2,(H,31,34)(H,32,35)/b30-16+
InChIKeyCFDHAKZXBKXEAT-OKCVXOCRSA-N
MW629.92 g/mol
LogP5.18
Rot. Bonds9

About N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide

N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide (PubChem CID 99652804) has the molecular formula C27H22BrClN4O5S and a molecular weight of 629.92 g/mol. Its IUPAC name is N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide
PubChem CID99652804
Molecular FormulaC27H22BrClN4O5S
Molecular Weight629.92 g/mol
Exact Mass628.02
IUPAC NameN'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide
SMILESO=C(N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C27H22BrClN4O5S/c28-20-7-4-8-22(15-20)31-26(34)27(35)32-30-16-23-11-12-24(38-23)18-33(17-19-5-2-1-3-6-19)39(36,37)25-13-9-21(29)10-14-25/h1-16H,17-18H2,(H,31,34)(H,32,35)/b30-16+
InChIKeyCFDHAKZXBKXEAT-OKCVXOCRSA-N
XLogP5.18
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.92
LogP ≤ 55.18
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

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-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-(4-phenoxyphenyl)oxamide
CID 99655394
N'-[(E)-[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 98062111
N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94839800
N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide
CID 98098018
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-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 98062613
N-(3,5-dichlorophenyl)-N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 99655386
N-(2-methylphenyl)-N'-[(E)-[5-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]oxamide
CID 98062485
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-(pyridin-2-ylmethyl)oxamide
CID 98062145

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide?
The IUPAC name of N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide (CID 99652804) is N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide.
What is the SMILES notation for N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide?
The canonical SMILES for N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide is O=C(N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide?
The InChIKey is CFDHAKZXBKXEAT-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H22BrClN4O5S/c28-20-7-4-8-22(15-20)31-26(34)27(35)32-30-16-23-11-12-24(38-23)18-33(17-19-5-2-1-3-6-19)39(36,37)25-13-9-21(29)10-14-25/h1-16H,17-18H2,(H,31,34)(H,32,35)/b30-16+.
What are the key properties of N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide?
N'-[(E)-[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide has a molecular weight of 629.92 g/mol, XLogP of 5.18, 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-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-(3-bromophenyl)oxamide is sourced from PubChem (CID 99652804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).