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

C22H29F3N2O6S2 — CID 68741880

IUPAC[3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCc1cccc(CCc2ccc(S(=O)(=O)NC(CC(=O)O)C[N+](C)(C)C)s2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H28N2O4S2.C2HF3O2/c1-15-6-5-7-16(12-15)8-9-18-10-11-20(27-18)28(25,26)21-17(13-19(23)24)14-22(2,3)4;3-2(4,5)1(6)7/h5-7,10-12,17,21H,8-9,13-14H2,1-4H3;(H,6,7)
InChIKeyDINUKQSIUGXWHZ-UHFFFAOYSA-N
MW538.61 g/mol
LogP1.97
Rot. Bonds10

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

[3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68741880) has the molecular formula C22H29F3N2O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID68741880
Molecular FormulaC22H29F3N2O6S2
Molecular Weight538.61 g/mol
Exact Mass538.14
IUPAC Name[3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCc1cccc(CCc2ccc(S(=O)(=O)NC(CC(=O)O)C[N+](C)(C)C)s2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H28N2O4S2.C2HF3O2/c1-15-6-5-7-16(12-15)8-9-18-10-11-20(27-18)28(25,26)21-17(13-19(23)24)14-22(2,3)4;3-2(4,5)1(6)7/h5-7,10-12,17,21H,8-9,13-14H2,1-4H3;(H,6,7)
InChIKeyDINUKQSIUGXWHZ-UHFFFAOYSA-N
XLogP1.97
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 68741880) is [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is Cc1cccc(CCc2ccc(S(=O)(=O)NC(CC(=O)O)C[N+](C)(C)C)s2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is DINUKQSIUGXWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S2.C2HF3O2/c1-15-6-5-7-16(12-15)8-9-18-10-11-20(27-18)28(25,26)21-17(13-19(23)24)14-22(2,3)4;3-2(4,5)1(6)7/h5-7,10-12,17,21H,8-9,13-14H2,1-4H3;(H,6,7).
What are the key properties of [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
[3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 538.61 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68741880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).