2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide

C18H12ClF17N2O4S — CID 23645791

About 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide

2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide (PubChem CID 23645791) has the molecular formula C18H12ClF17N2O4S and a molecular weight of 710.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide
• PubChem CID: 23645791
• Molecular Formula: C18H12ClF17N2O4S
• Molecular Weight: 710.79 g/mol
• Exact Mass: 709.99
• IUPAC Name: 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide
• SMILES: CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H12ClF17N2O4S/c1-7(10(39)37-40)38(6-8-4-2-3-5-9(8)19)43(41,42)18(35,36)16(30,31)14(26,27)12(22,23)11(20,21)13(24,25)15(28,29)17(32,33)34/h2-5,7,40H,6H2,1H3,(H,37,39)
• InChIKey: RAKDLXHATYBBPG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide (CID 23645791) is 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide is CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide?

The InChIKey is RAKDLXHATYBBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF17N2O4S/c1-7(10(39)37-40)38(6-8-4-2-3-5-9(8)19)43(41,42)18(35,36)16(30,31)14(26,27)12(22,23)11(20,21)13(24,25)15(28,29)17(32,33)34/h2-5,7,40H,6H2,1H3,(H,37,39).

What are the key properties of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide?

2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide has a molecular weight of 710.79 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-N-hydroxypropanamide is sourced from PubChem (CID 23645791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).