2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid

C12H12F3NO4S — CID 43361659

IUPAC2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1F)(C(=O)O)C1CC1
InChIInChI=1S/C12H12F3NO4S/c1-12(11(17)18,6-2-3-6)16-21(19,20)8-5-4-7(13)9(14)10(8)15/h4-6,16H,2-3H2,1H3,(H,17,18)
InChIKeyAFPCWDDRGUCEBU-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.64
Rot. Bonds5

About 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid

2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid (PubChem CID 43361659) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid
PubChem CID43361659
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1F)(C(=O)O)C1CC1
InChIInChI=1S/C12H12F3NO4S/c1-12(11(17)18,6-2-3-6)16-21(19,20)8-5-4-7(13)9(14)10(8)15/h4-6,16H,2-3H2,1H3,(H,17,18)
InChIKeyAFPCWDDRGUCEBU-UHFFFAOYSA-N
XLogP1.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-Benzenesulfonylamino-4-methyl-pentanoic acid
CID 3133133
2-{[(4-Fluorophenyl)sulfonyl]amino}-3-methylbutanoic acid
CID 2774745
2-{[(4-Fluorophenyl)sulfonyl]amino}-4-methylpentanoic acid
CID 2774746
2-{[(2-Fluorophenyl)sulfonyl]amino}-3-methylbutanoic acid
CID 2958382
methyl 4-methylidene-N-(phenylsulfonyl)-2-(trifluoromethyl)norvalinate
CID 3902391
N-[(4-fluorophenyl)sulfonyl]-L-valine
CID 737246
(S)-2-(4-fluoro-benzenesulfonylamino)-4-methyl-pentanoic acid
CID 6933576
(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61136251
(2S,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 744887
(2S)-2-(2-Fluorobenzenesulfonamido)-3-methylbutanoic acid
CID 972327
N-[(4-fluorophenyl)sulfonyl]norvaline
CID 3745894
(2s)-2-((4-Fluorophenyl)sulfonamido)-3-methylpentanoic acid
CID 3894216

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid (CID 43361659) is 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1ccc(F)c(F)c1F)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is AFPCWDDRGUCEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-12(11(17)18,6-2-3-6)16-21(19,20)8-5-4-7(13)9(14)10(8)15/h4-6,16H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid?
2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 323.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43361659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).