3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C16H14F3NO4S — CID 45439136

IUPAC3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H14F3NO4S/c17-16(18,19)12-6-8-13(9-7-12)25(23,24)20-14(10-15(21)22)11-4-2-1-3-5-11/h1-9,14,20H,10H2,(H,21,22)
InChIKeyFHWAFYOFTDXODO-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.20
Rot. Bonds6

About 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 45439136) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID45439136
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H14F3NO4S/c17-16(18,19)12-6-8-13(9-7-12)25(23,24)20-14(10-15(21)22)11-4-2-1-3-5-11/h1-9,14,20H,10H2,(H,21,22)
InChIKeyFHWAFYOFTDXODO-UHFFFAOYSA-N
XLogP3.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
((4-Fluorobenzene-1-sulfonyl)amino)(phenyl)acetic acid
CID 500045
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
72 kDa type IV collagenase
CID 4222
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
N-([1,1'-Biphenyl]-4-sulfonyl)-L-phenylalanine
CID 44372530
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 45439136) is 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is FHWAFYOFTDXODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c17-16(18,19)12-6-8-13(9-7-12)25(23,24)20-14(10-15(21)22)11-4-2-1-3-5-11/h1-9,14,20H,10H2,(H,21,22).
What are the key properties of 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 373.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 45439136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).