2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide

C16H17F9N2O4S — CID 23645531

IUPAC2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide
SMILESCC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F9N2O4S/c1-9(2)11(12(28)26-29)27(8-10-6-4-3-5-7-10)32(30,31)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-7,9,11,29H,8H2,1-2H3,(H,26,28)
InChIKeyVLTOUUSTKONGKC-UHFFFAOYSA-N
MW504.37 g/mol
LogP3.77
Rot. Bonds9

About 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide

2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide (PubChem CID 23645531) has the molecular formula C16H17F9N2O4S and a molecular weight of 504.37 g/mol. Its IUPAC name is 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide
PubChem CID23645531
Molecular FormulaC16H17F9N2O4S
Molecular Weight504.37 g/mol
Exact Mass504.08
IUPAC Name2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide
SMILESCC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F9N2O4S/c1-9(2)11(12(28)26-29)27(8-10-6-4-3-5-7-10)32(30,31)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-7,9,11,29H,8H2,1-2H3,(H,26,28)
InChIKeyVLTOUUSTKONGKC-UHFFFAOYSA-N
XLogP3.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide (CID 23645531) is 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide is CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide?
The InChIKey is VLTOUUSTKONGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F9N2O4S/c1-9(2)11(12(28)26-29)27(8-10-6-4-3-5-7-10)32(30,31)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-7,9,11,29H,8H2,1-2H3,(H,26,28).
What are the key properties of 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide?
2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide has a molecular weight of 504.37 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 23645531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).