N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C27H31ClN4O7S — CID 3634841

About N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3634841) has the molecular formula C27H31ClN4O7S and a molecular weight of 591.09 g/mol. Its IUPAC name is N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3634841
• Molecular Formula: C27H31ClN4O7S
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.16
• IUPAC Name: N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C27H31ClN4O7S/c1-21-7-8-23(39-21)19-30(18-22-5-3-2-4-6-22)27(33)20-31(12-11-29-13-15-38-16-14-29)40(36,37)24-9-10-25(28)26(17-24)32(34)35/h2-10,17H,11-16,18-20H2,1H3
• InChIKey: CBUDPKUGFPUELY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 126.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3634841) is N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1.

What is the InChIKey of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is CBUDPKUGFPUELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O7S/c1-21-7-8-23(39-21)19-30(18-22-5-3-2-4-6-22)27(33)20-31(12-11-29-13-15-38-16-14-29)40(36,37)24-9-10-25(28)26(17-24)32(34)35/h2-10,17H,11-16,18-20H2,1H3.

What are the key properties of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 591.09 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3634841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).