4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide

C28H40N4O6S — CID 18425185

About 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide

4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide (PubChem CID 18425185) has the molecular formula C28H40N4O6S and a molecular weight of 560.72 g/mol. Its IUPAC name is 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide
• PubChem CID: 18425185
• Molecular Formula: C28H40N4O6S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.27
• IUPAC Name: 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide
• SMILES: CCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C)cc2)cc1
• InChI: InChI=1S/C28H40N4O6S/c1-4-5-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)39(36,37)32(26(21(2)3)28(34)30-35)16-15-31-17-19-38-20-18-31/h7-14,21,26,35H,4-6,15-20H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: XFGBIGFBGZRSJK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide (CID 18425185) is 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide is CCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C)cc2)cc1.

What is the InChIKey of 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide?

The InChIKey is XFGBIGFBGZRSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6S/c1-4-5-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)39(36,37)32(26(21(2)3)28(34)30-35)16-15-31-17-19-38-20-18-31/h7-14,21,26,35H,4-6,15-20H2,1-3H3,(H,29,33)(H,30,34).

What are the key properties of 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide?

4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide has a molecular weight of 560.72 g/mol, XLogP of 3.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 18425185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).