[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

C21H27F3N2O6S2 — CID 68745338

IUPAC[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(CCc2ccccc2)s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H26N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,9-10,13-14H2,1-3H3;(H,6,7)/t16-;/m1./s1
InChIKeyINUNXPQAVULNEM-PKLMIRHRSA-N
MW524.58 g/mol
LogP1.66
Rot. Bonds10

About [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68745338) has the molecular formula C21H27F3N2O6S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID68745338
Molecular FormulaC21H27F3N2O6S2
Molecular Weight524.58 g/mol
Exact Mass524.13
IUPAC Name[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(CCc2ccccc2)s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H26N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,9-10,13-14H2,1-3H3;(H,6,7)/t16-;/m1./s1
InChIKeyINUNXPQAVULNEM-PKLMIRHRSA-N
XLogP1.66
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25066953
(R)-3-carboxy-N,N,N-trimethyl-2-(5-(m-tolylethynyl)thiophene-2-sulfonamido)propan-1-aminium 2,2,2-trifluoroacetate
CID 68741254
[3-Carboxy-2-[[5-[2-(3-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741255
(R)-3-carboxy-N,N,N-trimethyl-2-(5-(3-methylphenethyl)thiophene-2-sulfonamido)propan-1-aminium 2,2,2-trifluoroacetate
CID 68741878
[3-Carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741880
[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741957
[3-Carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741960
[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742921
[3-Carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742923
[(2R)-3-carboxy-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742976
[3-Carboxy-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742979
[(2R)-3-carboxy-2-[[5-[2-(4-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68743505

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 68745338) is [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is C[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(CCc2ccccc2)s1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is INUNXPQAVULNEM-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H26N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,9-10,13-14H2,1-3H3;(H,6,7)/t16-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 524.58 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68745338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).