2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C11H12F3NO5S — CID 146137220

IUPAC2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCS(=O)(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO5S/c1-21(18,19)15-9(10(16)17)6-7-2-4-8(5-3-7)20-11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17)
InChIKeyNNAUBCXSELECPF-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.13
Rot. Bonds6

About 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 146137220) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID146137220
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCS(=O)(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO5S/c1-21(18,19)15-9(10(16)17)6-7-2-4-8(5-3-7)20-11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17)
InChIKeyNNAUBCXSELECPF-UHFFFAOYSA-N
XLogP1.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
CID 174358903
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
CID 59432804
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 146137220) is 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is CS(=O)(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is NNAUBCXSELECPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-21(18,19)15-9(10(16)17)6-7-2-4-8(5-3-7)20-11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17).
What are the key properties of 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 146137220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).