[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide

C21H25FN2O4S — CID 67605775

IUPAC[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide
SMILESCC(O)COC(c1ccccc1)(N1CC=C(c2ccc(F)cc2)CC1)S(N)(=O)=O
InChIInChI=1S/C21H25FN2O4S/c1-16(25)15-28-21(29(23,26)27,19-5-3-2-4-6-19)24-13-11-18(12-14-24)17-7-9-20(22)10-8-17/h2-11,16,25H,12-15H2,1H3,(H2,23,26,27)
InChIKeyZRIXFKPDKPYZCL-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.41
Rot. Bonds7

About [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide

[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide (PubChem CID 67605775) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide
PubChem CID67605775
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide
SMILESCC(O)COC(c1ccccc1)(N1CC=C(c2ccc(F)cc2)CC1)S(N)(=O)=O
InChIInChI=1S/C21H25FN2O4S/c1-16(25)15-28-21(29(23,26)27,19-5-3-2-4-6-19)24-13-11-18(12-14-24)17-7-9-20(22)10-8-17/h2-11,16,25H,12-15H2,1H3,(H2,23,26,27)
InChIKeyZRIXFKPDKPYZCL-UHFFFAOYSA-N
XLogP2.41
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide?
The IUPAC name of [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide (CID 67605775) is [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide.
What is the SMILES notation for [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide?
The canonical SMILES for [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide is CC(O)COC(c1ccccc1)(N1CC=C(c2ccc(F)cc2)CC1)S(N)(=O)=O.
What is the InChIKey of [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide?
The InChIKey is ZRIXFKPDKPYZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-16(25)15-28-21(29(23,26)27,19-5-3-2-4-6-19)24-13-11-18(12-14-24)17-7-9-20(22)10-8-17/h2-11,16,25H,12-15H2,1H3,(H2,23,26,27).
What are the key properties of [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide?
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide has a molecular weight of 420.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide is sourced from PubChem (CID 67605775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).