3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid

C14H13F2NO5S — CID 154862933

IUPAC3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NS(=O)(=O)c2cc(F)cc(F)c2)o1
InChIInChI=1S/C14H13F2NO5S/c1-8-2-3-13(22-8)12(7-14(18)19)17-23(20,21)11-5-9(15)4-10(16)6-11/h2-6,12,17H,7H2,1H3,(H,18,19)
InChIKeyUSYLOQLOCRSZMK-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.36
Rot. Bonds6

About 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid

3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid (PubChem CID 154862933) has the molecular formula C14H13F2NO5S and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid
PubChem CID154862933
Molecular FormulaC14H13F2NO5S
Molecular Weight345.32 g/mol
Exact Mass345.05
IUPAC Name3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NS(=O)(=O)c2cc(F)cc(F)c2)o1
InChIInChI=1S/C14H13F2NO5S/c1-8-2-3-13(22-8)12(7-14(18)19)17-23(20,21)11-5-9(15)4-10(16)6-11/h2-6,12,17H,7H2,1H3,(H,18,19)
InChIKeyUSYLOQLOCRSZMK-UHFFFAOYSA-N
XLogP2.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(5-methylfuran-2-yl)butanoic acid
CID 28791563
4-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 60652418
(3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 9267903
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 61141715
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanoic acid
CID 93252503
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144143
3,5-difluoro-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 46443441
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
5-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]sulfamoyl]furan-3-carboxylic acid
CID 154743279
3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid
CID 45439311
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79254992

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid (CID 154862933) is 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid is Cc1ccc(C(CC(=O)O)NS(=O)(=O)c2cc(F)cc(F)c2)o1.
What is the InChIKey of 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid?
The InChIKey is USYLOQLOCRSZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO5S/c1-8-2-3-13(22-8)12(7-14(18)19)17-23(20,21)11-5-9(15)4-10(16)6-11/h2-6,12,17H,7H2,1H3,(H,18,19).
What are the key properties of 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid?
3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid has a molecular weight of 345.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)sulfonylamino]-3-(5-methylfuran-2-yl)propanoic acid is sourced from PubChem (CID 154862933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).