N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

C30H28Cl2N4O6S — CID 99683424

About N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 99683424) has the molecular formula C30H28Cl2N4O6S and a molecular weight of 643.55 g/mol. Its IUPAC name is N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 99683424
• Molecular Formula: C30H28Cl2N4O6S
• Molecular Weight: 643.55 g/mol
• Exact Mass: 642.11
• IUPAC Name: N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)o2)cc1
• InChI: InChI=1S/C30H28Cl2N4O6S/c1-20-3-12-26(13-4-20)43(39,40)36(18-22-7-14-27(31)28(32)15-22)19-25-11-10-24(42-25)17-34-35-30(38)29(37)33-16-21-5-8-23(41-2)9-6-21/h3-15,17H,16,18-19H2,1-2H3,(H,33,37)(H,35,38)/b34-17+
• InChIKey: USOHZKHHJKMDNC-KVAAJVFYSA-N
• XLogP: 5.06
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 99683424) is N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)o2)cc1.

What is the InChIKey of N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The InChIKey is USOHZKHHJKMDNC-KVAAJVFYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O6S/c1-20-3-12-26(13-4-20)43(39,40)36(18-22-7-14-27(31)28(32)15-22)19-25-11-10-24(42-25)17-34-35-30(38)29(37)33-16-21-5-8-23(41-2)9-6-21/h3-15,17H,16,18-19H2,1-2H3,(H,33,37)(H,35,38)/b34-17+.

What are the key properties of N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 643.55 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[5-[[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 99683424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).