N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide

C32H38ClN3O6S2 — CID 90852445

About N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide

N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide (PubChem CID 90852445) has the molecular formula C32H38ClN3O6S2 and a molecular weight of 660.26 g/mol. Its IUPAC name is N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide
• PubChem CID: 90852445
• Molecular Formula: C32H38ClN3O6S2
• Molecular Weight: 660.26 g/mol
• Exact Mass: 659.19
• IUPAC Name: N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide
• SMILES: CCCC(=O)N(CCC(=O)NCC(S)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)c(Cl)c1
• InChI: InChI=1S/C32H38ClN3O6S2/c1-3-9-31(39)36(17-16-30(38)34-20-25(43)18-23-10-5-4-6-11-23)21-24-14-15-26(28(33)19-24)27-12-7-8-13-29(27)44(41,42)35-32(40)22(2)37/h4-8,10-15,19,22,25,37,43H,3,9,16-18,20-21H2,1-2H3,(H,34,38)(H,35,40)
• InChIKey: YFXBUCJKEQSJOE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 132.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.26
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide?

The IUPAC name of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide (CID 90852445) is N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide.

What is the SMILES notation for N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide?

The canonical SMILES for N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide is CCCC(=O)N(CCC(=O)NCC(S)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)c(Cl)c1.

What is the InChIKey of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide?

The InChIKey is YFXBUCJKEQSJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6S2/c1-3-9-31(39)36(17-16-30(38)34-20-25(43)18-23-10-5-4-6-11-23)21-24-14-15-26(28(33)19-24)27-12-7-8-13-29(27)44(41,42)35-32(40)22(2)37/h4-8,10-15,19,22,25,37,43H,3,9,16-18,20-21H2,1-2H3,(H,34,38)(H,35,40).

What are the key properties of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide?

N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide has a molecular weight of 660.26 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide is sourced from PubChem (CID 90852445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).