2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid

C19H25FN2O5S — CID 18782015

IUPAC2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid
SMILESO=C(O)CS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O5S/c20-15-8-6-14(7-9-15)5-3-1-2-4-10-21-16(23)12-22-17(24)11-18(22)28(27)13-19(25)26/h6-9,18H,1-5,10-13H2,(H,21,23)(H,25,26)
InChIKeyMXTSWWKUDVUZRO-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.44
Rot. Bonds12

About 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid

2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid (PubChem CID 18782015) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid
PubChem CID18782015
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid
SMILESO=C(O)CS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O5S/c20-15-8-6-14(7-9-15)5-3-1-2-4-10-21-16(23)12-22-17(24)11-18(22)28(27)13-19(25)26/h6-9,18H,1-5,10-13H2,(H,21,23)(H,25,26)
InChIKeyMXTSWWKUDVUZRO-UHFFFAOYSA-N
XLogP1.44
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781953
2-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid
CID 18781963
4-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid
CID 18781975
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-carboxypropyl)thio-2-oxo-azetidin-1-yl]-acetamide
CID 18781976
Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate
CID 18781983
Prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781989
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-allyloxycarbonylpropyl)thio-2-oxo-azetidin-1-yl]-acetamide
CID 18782043
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-allyloxycarbonylpropyl)sulphinyl-2-oxo-azetidin-1-yi]-acetamide
CID 18782048
2-(2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 19605223
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
CID 19605272
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
CID 19605297
2-(2-benzylsulfonyl-4-oxoazetidin-1-yl)-N-[6-(2,4-difluorophenyl)hexyl]acetamide
CID 19605304

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid?
The IUPAC name of 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid (CID 18782015) is 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid.
What is the SMILES notation for 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid?
The canonical SMILES for 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid is O=C(O)CS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid?
The InChIKey is MXTSWWKUDVUZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c20-15-8-6-14(7-9-15)5-3-1-2-4-10-21-16(23)12-22-17(24)11-18(22)28(27)13-19(25)26/h6-9,18H,1-5,10-13H2,(H,21,23)(H,25,26).
What are the key properties of 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid?
2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid has a molecular weight of 412.48 g/mol, XLogP of 1.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid is sourced from PubChem (CID 18782015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).