N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C₇H₁₁ClF₆N₂O₄S₂ — CID 154973313

About N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 154973313) has the molecular formula C₇H₁₁ClF₆N₂O₄S₂ and a molecular weight of 400.75 g/mol. Its IUPAC name is N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
• PubChem CID: 154973313
• Molecular Formula: C₇H₁₁ClF₆N₂O₄S₂
• Molecular Weight: 400.75 g/mol
• Exact Mass: 399.98
• IUPAC Name: N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
• SMILES: CCC(CC)(NCl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H11ClF6N2O4S2/c1-3-5(4-2,15-8)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h15H,3-4H2,1-2H3
• InChIKey: FDHKZUWRQHLLTP-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.75
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

The IUPAC name of N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 154973313) is N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

What is the SMILES notation for N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

The canonical SMILES for N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(CC)(NCl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

The InChIKey is FDHKZUWRQHLLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF6N2O4S2/c1-3-5(4-2,15-8)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h15H,3-4H2,1-2H3.

What are the key properties of N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?

N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 400.75 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 154973313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154973313 — identifiers, structure, computed properties (public domain)

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