N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide

C14H12F9N3O6S — CID 23645532

IUPACN-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide
SMILESCC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F9N3O6S/c1-7(10(27)24-28)25(6-8-4-2-3-5-9(8)26(29)30)33(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-5,7,28H,6H2,1H3,(H,24,27)
InChIKeyUTERPWJSMDDIGY-UHFFFAOYSA-N
MW521.31 g/mol
LogP3.05
Rot. Bonds9

About N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide

N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide (PubChem CID 23645532) has the molecular formula C14H12F9N3O6S and a molecular weight of 521.31 g/mol. Its IUPAC name is N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide.

Molecular Properties

Compound NameN-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide
PubChem CID23645532
Molecular FormulaC14H12F9N3O6S
Molecular Weight521.31 g/mol
Exact Mass521.03
IUPAC NameN-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide
SMILESCC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F9N3O6S/c1-7(10(27)24-28)25(6-8-4-2-3-5-9(8)26(29)30)33(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-5,7,28H,6H2,1H3,(H,24,27)
InChIKeyUTERPWJSMDDIGY-UHFFFAOYSA-N
XLogP3.05
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide?
The IUPAC name of N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide (CID 23645532) is N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide.
What is the SMILES notation for N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide?
The canonical SMILES for N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide is CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide?
The InChIKey is UTERPWJSMDDIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F9N3O6S/c1-7(10(27)24-28)25(6-8-4-2-3-5-9(8)26(29)30)33(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-5,7,28H,6H2,1H3,(H,24,27).
What are the key properties of N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide?
N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide has a molecular weight of 521.31 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(2-nitrophenyl)methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanamide is sourced from PubChem (CID 23645532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).