2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid

C12H14FNO5S — CID 118222713

IUPAC2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1COC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S/c13-10-1-3-11(4-2-10)20(17,18)14(6-12(15)16)5-9-7-19-8-9/h1-4,9H,5-8H2,(H,15,16)
InChIKeyKEILARMGKOLWNJ-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.55
Rot. Bonds6

About 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid

2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid (PubChem CID 118222713) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid
PubChem CID118222713
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1COC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S/c13-10-1-3-11(4-2-10)20(17,18)14(6-12(15)16)5-9-7-19-8-9/h1-4,9H,5-8H2,(H,15,16)
InChIKeyKEILARMGKOLWNJ-UHFFFAOYSA-N
XLogP0.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-Fluoro-benzenesulfonyl)-methyl-amino]-acetic acid
CID 362745
N-cyclohexyl-N-[(4-fluorophenyl)sulfonyl]glycine
CID 1534374
N-(phenylsulfonyl)sarcosine
CID 4379
2-[Benzenesulfonyl(3-methoxypropyl)amino]acetic acid
CID 2128688
Ethyl 1-[(4-fluorophenyl)sulfonyl]-3-azetanecarboxylate
CID 3723592
Cambridge id 6664581
CID 705727
N-ethyl-N-(phenylsulfonyl)glycine
CID 2226472
N-ethyl-N-[(4-fluorophenyl)sulfonyl]glycine
CID 1259362
2-[Benzenesulfonyl(carboxymethyl)amino]acetic acid
CID 676749
2-[(4-Fluorophenyl)sulfonyl-methylamino]acetate
CID 6949738
1-(4-Fluorobenzenesulfonyl)azetidine-3-carboxylic acid
CID 3766327
[(4-Fluoro-benzenesulfonyl)-isobutyl-amino]-acetic acid
CID 21697167

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid (CID 118222713) is 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid is O=C(O)CN(CC1COC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid?
The InChIKey is KEILARMGKOLWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-10-1-3-11(4-2-10)20(17,18)14(6-12(15)16)5-9-7-19-8-9/h1-4,9H,5-8H2,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid?
2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid has a molecular weight of 303.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 118222713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).