2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid

C17H23FN2O5S — CID 22132281

IUPAC2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(O)S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O5S/c1-12(2)11-16(17(21)22)20(23)26(24,25)19-9-7-14(8-10-19)13-3-5-15(18)6-4-13/h3-7,12,16,23H,8-11H2,1-2H3,(H,21,22)
InChIKeyJHUATVQLWGBXRM-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.35
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid

2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid (PubChem CID 22132281) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid
PubChem CID22132281
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(O)S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O5S/c1-12(2)11-16(17(21)22)20(23)26(24,25)19-9-7-14(8-10-19)13-3-5-15(18)6-4-13/h3-7,12,16,23H,8-11H2,1-2H3,(H,21,22)
InChIKeyJHUATVQLWGBXRM-UHFFFAOYSA-N
XLogP2.35
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid (CID 22132281) is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(O)S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid?
The InChIKey is JHUATVQLWGBXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-12(2)11-16(17(21)22)20(23)26(24,25)19-9-7-14(8-10-19)13-3-5-15(18)6-4-13/h3-7,12,16,23H,8-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid?
2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid has a molecular weight of 386.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-hydroxyamino]-4-methylpentanoic acid is sourced from PubChem (CID 22132281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).