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

C27H38N4O6S — CID 23380543

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

N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide (PubChem CID 23380543) has the molecular formula C27H38N4O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide
• PubChem CID: 23380543
• Molecular Formula: C27H38N4O6S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide
• SMILES: CCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C)cc2)cc1
• InChI: InChI=1S/C27H38N4O6S/c1-4-5-21-6-8-22(9-7-21)26(32)28-23-10-12-24(13-11-23)38(35,36)31(25(20(2)3)27(33)29-34)15-14-30-16-18-37-19-17-30/h6-13,20,25,34H,4-5,14-19H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: NKEAGZFKNVGUFY-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	2.74
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 N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide?

The IUPAC name of N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide (CID 23380543) is N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide.

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

The canonical SMILES for N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide is CCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C)cc2)cc1.

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

The InChIKey is NKEAGZFKNVGUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6S/c1-4-5-21-6-8-22(9-7-21)26(32)28-23-10-12-24(13-11-23)38(35,36)31(25(20(2)3)27(33)29-34)15-14-30-16-18-37-19-17-30/h6-13,20,25,34H,4-5,14-19H2,1-3H3,(H,28,32)(H,29,33).

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

N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide has a molecular weight of 546.69 g/mol, XLogP of 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide is sourced from PubChem (CID 23380543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).