(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

C16H15F2NO5S — CID 167790252

IUPAC(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C16H15F2NO5S/c17-15(18)11-3-7-13(8-4-11)25(23,24)19-14(16(21)22)9-10-1-5-12(20)6-2-10/h1-8,14-15,19-20H,9H2,(H,21,22)/t14-/m0/s1
InChIKeyRKPSTNQFKBWBMQ-AWEZNQCLSA-N
MW371.36 g/mol
LogP2.30
Rot. Bonds7

About (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 167790252) has the molecular formula C16H15F2NO5S and a molecular weight of 371.36 g/mol. Its IUPAC name is (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID167790252
Molecular FormulaC16H15F2NO5S
Molecular Weight371.36 g/mol
Exact Mass371.06
IUPAC Name(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C16H15F2NO5S/c17-15(18)11-3-7-13(8-4-11)25(23,24)19-14(16(21)22)9-10-1-5-12(20)6-2-10/h1-8,14-15,19-20H,9H2,(H,21,22)/t14-/m0/s1
InChIKeyRKPSTNQFKBWBMQ-AWEZNQCLSA-N
XLogP2.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
CID 23297841
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 20649433
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 68710480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 167790252) is (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(C(F)F)cc1.
What is the InChIKey of (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is RKPSTNQFKBWBMQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F2NO5S/c17-15(18)11-3-7-13(8-4-11)25(23,24)19-14(16(21)22)9-10-1-5-12(20)6-2-10/h1-8,14-15,19-20H,9H2,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 371.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 167790252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).