[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

C20H24F3N3O7S — CID 68744020

IUPAC[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Oc2ccccc2)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H23N3O5S.C2HF3O2/c1-21(2,3)13-14(11-18(22)23)20-27(24,25)16-9-10-17(19-12-16)26-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-10,12,14,20H,11,13H2,1-3H3;(H,6,7)/t14-;/m1./s1
InChIKeyIKIJNGIIPVUVAX-PFEQFJNWSA-N
MW507.49 g/mol
LogP1.00
Rot. Bonds9

About [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68744020) has the molecular formula C20H24F3N3O7S and a molecular weight of 507.49 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID68744020
Molecular FormulaC20H24F3N3O7S
Molecular Weight507.49 g/mol
Exact Mass507.13
IUPAC Name[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Oc2ccccc2)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H23N3O5S.C2HF3O2/c1-21(2,3)13-14(11-18(22)23)20-27(24,25)16-9-10-17(19-12-16)26-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-10,12,14,20H,11,13H2,1-3H3;(H,6,7)/t14-;/m1./s1
InChIKeyIKIJNGIIPVUVAX-PFEQFJNWSA-N
XLogP1.00
TPSA145.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 91579486
[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25065705
(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 25067152
[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25065507
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate
CID 173145108
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
[4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]-phenylmethanone
CID 511923
(2S)-2-[(6-methoxy-3-pyridinyl)sulfonylamino]propanoic acid
CID 122069805
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
CID 68744071
N-[4-(5-fluoro-2-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394328

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 68744020) is [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is C[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Oc2ccccc2)nc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is IKIJNGIIPVUVAX-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H23N3O5S.C2HF3O2/c1-21(2,3)13-14(11-18(22)23)20-27(24,25)16-9-10-17(19-12-16)26-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-10,12,14,20H,11,13H2,1-3H3;(H,6,7)/t14-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 507.49 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68744020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).