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

C17H23FN2O4S — CID 22615697

IUPAC2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C17H23FN2O4S/c1-12(2)11-16(17(21)22)19-25(23,24)20-9-7-14(8-10-20)13-3-5-15(18)6-4-13/h3-7,12,16,19H,8-11H2,1-2H3,(H,21,22)
InChIKeyWKXOZBYJDMEPSP-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.25
Rot. Bonds7

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

2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid (PubChem CID 22615697) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid
PubChem CID22615697
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C17H23FN2O4S/c1-12(2)11-16(17(21)22)19-25(23,24)20-9-7-14(8-10-20)13-3-5-15(18)6-4-13/h3-7,12,16,19H,8-11H2,1-2H3,(H,21,22)
InChIKeyWKXOZBYJDMEPSP-UHFFFAOYSA-N
XLogP2.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid (CID 22615697) is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid is CC(C)CC(NS(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid?
The InChIKey is WKXOZBYJDMEPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-12(2)11-16(17(21)22)19-25(23,24)20-9-7-14(8-10-20)13-3-5-15(18)6-4-13/h3-7,12,16,19H,8-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid?
2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 22615697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).