[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid

C20H32F3N2O6S+ — CID 25066953

IUPAC[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N2O4S.C2HF3O2/c1-5-6-7-8-15-9-11-17(12-10-15)25(23,24)19-16(13-18(21)22)14-20(2,3)4;3-2(4,5)1(6)7/h9-12,16,19H,5-8,13-14H2,1-4H3;(H,6,7)/p+1/t16-;/m1./s1
InChIKeyUFLBFZLUPLDZOL-PKLMIRHRSA-O
MW485.55 g/mol
LogP2.88
Rot. Bonds11

About [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid

[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid (PubChem CID 25066953) has the molecular formula C20H32F3N2O6S+ and a molecular weight of 485.55 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
PubChem CID25066953
Molecular FormulaC20H32F3N2O6S+
Molecular Weight485.55 g/mol
Exact Mass485.19
IUPAC Name[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N2O4S.C2HF3O2/c1-5-6-7-8-15-9-11-17(12-10-15)25(23,24)19-16(13-18(21)22)14-20(2,3)4;3-2(4,5)1(6)7/h9-12,16,19H,5-8,13-14H2,1-4H3;(H,6,7)/p+1/t16-;/m1./s1
InChIKeyUFLBFZLUPLDZOL-PKLMIRHRSA-O
XLogP2.88
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid (CID 25066953) is [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid is CCCCCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is UFLBFZLUPLDZOL-PKLMIRHRSA-O. The full InChI is InChI=1S/C18H30N2O4S.C2HF3O2/c1-5-6-7-8-15-9-11-17(12-10-15)25(23,24)19-16(13-18(21)22)14-20(2,3)4;3-2(4,5)1(6)7/h9-12,16,19H,5-8,13-14H2,1-4H3;(H,6,7)/p+1/t16-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 485.55 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25066953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).