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

C14H13F9N2O4S — CID 23645528

IUPAC2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide
SMILESCC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F9N2O4S/c1-8(10(26)24-27)25(7-9-5-3-2-4-6-9)30(28,29)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-6,8,27H,7H2,1H3,(H,24,26)
InChIKeyIWTGCCHOUSDKHV-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.14
Rot. Bonds8

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

2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide (PubChem CID 23645528) has the molecular formula C14H13F9N2O4S and a molecular weight of 476.32 g/mol. Its IUPAC name is 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide
PubChem CID23645528
Molecular FormulaC14H13F9N2O4S
Molecular Weight476.32 g/mol
Exact Mass476.05
IUPAC Name2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide
SMILESCC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F9N2O4S/c1-8(10(26)24-27)25(7-9-5-3-2-4-6-9)30(28,29)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-6,8,27H,7H2,1H3,(H,24,26)
InChIKeyIWTGCCHOUSDKHV-UHFFFAOYSA-N
XLogP3.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.14
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-hydroxypropanamide?
The IUPAC name of 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide (CID 23645528) is 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide.
What is the SMILES notation for 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide?
The canonical SMILES for 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide is CC(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-hydroxypropanamide?
The InChIKey is IWTGCCHOUSDKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F9N2O4S/c1-8(10(26)24-27)25(7-9-5-3-2-4-6-9)30(28,29)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-6,8,27H,7H2,1H3,(H,24,26).
What are the key properties of 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide?
2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N-hydroxypropanamide has a molecular weight of 476.32 g/mol, XLogP of 3.14, 8 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-hydroxypropanamide is sourced from PubChem (CID 23645528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).