(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid

C9H9F2NO5S — CID 61141715

IUPAC(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C9H9F2NO5S/c10-5-1-6(11)3-7(2-5)18(16,17)12-8(4-13)9(14)15/h1-3,8,12-13H,4H2,(H,14,15)/t8-/m0/s1
InChIKeyLWCASNFFTBWRHF-QMMMGPOBSA-N
MW281.24 g/mol
LogP-0.31
Rot. Bonds5

About (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid

(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 61141715) has the molecular formula C9H9F2NO5S and a molecular weight of 281.24 g/mol. Its IUPAC name is (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID61141715
Molecular FormulaC9H9F2NO5S
Molecular Weight281.24 g/mol
Exact Mass281.02
IUPAC Name(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C9H9F2NO5S/c10-5-1-6(11)3-7(2-5)18(16,17)12-8(4-13)9(14)15/h1-3,8,12-13H,4H2,(H,14,15)/t8-/m0/s1
InChIKeyLWCASNFFTBWRHF-QMMMGPOBSA-N
XLogP-0.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanoic acid
CID 93252503
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144143
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79254992
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid
CID 154742191
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
(2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxypropanoic acid
CID 80755920
(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 103087572
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid (CID 61141715) is (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NS(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is LWCASNFFTBWRHF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F2NO5S/c10-5-1-6(11)3-7(2-5)18(16,17)12-8(4-13)9(14)15/h1-3,8,12-13H,4H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 281.24 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61141715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).