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

C16H21FN2O4S — CID 22615513

IUPAC2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C16H21FN2O4S/c1-11(2)15(16(20)21)18-24(22,23)19-9-7-13(8-10-19)12-3-5-14(17)6-4-12/h3-7,11,15,18H,8-10H2,1-2H3,(H,20,21)
InChIKeyLGARTHUDBLGZMM-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.86
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 22615513) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID22615513
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C16H21FN2O4S/c1-11(2)15(16(20)21)18-24(22,23)19-9-7-13(8-10-19)12-3-5-14(17)6-4-12/h3-7,11,15,18H,8-10H2,1-2H3,(H,20,21)
InChIKeyLGARTHUDBLGZMM-UHFFFAOYSA-N
XLogP1.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.86
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]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 22615513) is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(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]-3-methylbutanoic acid?
The InChIKey is LGARTHUDBLGZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-11(2)15(16(20)21)18-24(22,23)19-9-7-13(8-10-19)12-3-5-14(17)6-4-12/h3-7,11,15,18H,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 356.42 g/mol, XLogP of 1.86, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 22615513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).