2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

C33H35FN4O5S — CID 68507261

About 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (PubChem CID 68507261) has the molecular formula C33H35FN4O5S and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
• PubChem CID: 68507261
• Molecular Formula: C33H35FN4O5S
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.23
• IUPAC Name: 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
• SMILES: CCN(CC)C(=O)C(CCCc1ccc(NC(=O)c2c(N)cccc2F)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C33H35FN4O5S/c1-3-38(4-2)33(41)27(31(39)37-44(42,43)26-20-17-23-10-5-6-11-24(23)21-26)12-7-9-22-15-18-25(19-16-22)36-32(40)30-28(34)13-8-14-29(30)35/h5-6,8,10-11,13-21,27H,3-4,7,9,12,35H2,1-2H3,(H,36,40)(H,37,39)
• InChIKey: KBSSTFPOWDNTDT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

The IUPAC name of 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (CID 68507261) is 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.

What is the SMILES notation for 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

The canonical SMILES for 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is CCN(CC)C(=O)C(CCCc1ccc(NC(=O)c2c(N)cccc2F)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

The InChIKey is KBSSTFPOWDNTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5S/c1-3-38(4-2)33(41)27(31(39)37-44(42,43)26-20-17-23-10-5-6-11-24(23)21-26)12-7-9-22-15-18-25(19-16-22)36-32(40)30-28(34)13-8-14-29(30)35/h5-6,8,10-11,13-21,27H,3-4,7,9,12,35H2,1-2H3,(H,36,40)(H,37,39).

What are the key properties of 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?

2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide has a molecular weight of 618.73 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is sourced from PubChem (CID 68507261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).