N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide

C18H20FN3O3S — CID 72735794

IUPACN-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccnc3)c(F)c2)=NO1
InChIInChI=1S/C18H20FN3O3S/c1-12(2)26(23,24)21-11-15-9-18(22-25-15)13-5-6-16(17(19)8-13)14-4-3-7-20-10-14/h3-8,10,12,15,21H,9,11H2,1-2H3
InChIKeyIIMPBBFTVGOKCF-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.71
Rot. Bonds6

About N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide

N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide (PubChem CID 72735794) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide
PubChem CID72735794
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC NameN-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccnc3)c(F)c2)=NO1
InChIInChI=1S/C18H20FN3O3S/c1-12(2)26(23,24)21-11-15-9-18(22-25-15)13-5-6-16(17(19)8-13)14-4-3-7-20-10-14/h3-8,10,12,15,21H,9,11H2,1-2H3
InChIKeyIIMPBBFTVGOKCF-UHFFFAOYSA-N
XLogP2.71
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide (CID 72735794) is N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccnc3)c(F)c2)=NO1.
What is the InChIKey of N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide?
The InChIKey is IIMPBBFTVGOKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12(2)26(23,24)21-11-15-9-18(22-25-15)13-5-6-16(17(19)8-13)14-4-3-7-20-10-14/h3-8,10,12,15,21H,9,11H2,1-2H3.
What are the key properties of N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide?
N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide has a molecular weight of 377.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 72735794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).