N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide

C29H27ClN4O7S — CID 98098018

About N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide

N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide (PubChem CID 98098018) has the molecular formula C29H27ClN4O7S and a molecular weight of 611.08 g/mol. Its IUPAC name is N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide
• PubChem CID: 98098018
• Molecular Formula: C29H27ClN4O7S
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.13
• IUPAC Name: N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide
• SMILES: COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)c(OC)c1
• InChI: InChI=1S/C29H27ClN4O7S/c1-39-22-14-15-26(27(16-22)40-2)32-28(35)29(36)33-31-17-23-12-13-24(41-23)19-34(18-20-8-10-21(30)11-9-20)42(37,38)25-6-4-3-5-7-25/h3-17H,18-19H2,1-2H3,(H,32,35)(H,33,36)/b31-17+
• InChIKey: TYTHZRNCXBRUFK-KBVAKVRCSA-N
• XLogP: 4.43
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide?

The IUPAC name of N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide (CID 98098018) is N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide.

What is the SMILES notation for N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide?

The canonical SMILES for N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)c(OC)c1.

What is the InChIKey of N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide?

The InChIKey is TYTHZRNCXBRUFK-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H27ClN4O7S/c1-39-22-14-15-26(27(16-22)40-2)32-28(35)29(36)33-31-17-23-12-13-24(41-23)19-34(18-20-8-10-21(30)11-9-20)42(37,38)25-6-4-3-5-7-25/h3-17H,18-19H2,1-2H3,(H,32,35)(H,33,36)/b31-17+.

What are the key properties of N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide?

N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide has a molecular weight of 611.08 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide is sourced from PubChem (CID 98098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).