[2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate

C21H30F3N2O5S+ — CID 90056973

IUPAC[2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CC[N+](C)(C)C2)cc1
InChIInChI=1S/C21H30F3N2O5S/c1-4-5-6-7-16-8-10-17(11-9-16)32(29,30)25-20(12-13-26(2,3)15-20)14-18(27)31-19(28)21(22,23)24/h8-11,25H,4-7,12-15H2,1-3H3/q+1
InChIKeyPQCHHJOUSGJZBT-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.94
Rot. Bonds9

About [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate

[2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 90056973) has the molecular formula C21H30F3N2O5S+ and a molecular weight of 479.54 g/mol. Its IUPAC name is [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID90056973
Molecular FormulaC21H30F3N2O5S+
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name[2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CC[N+](C)(C)C2)cc1
InChIInChI=1S/C21H30F3N2O5S/c1-4-5-6-7-16-8-10-17(11-9-16)32(29,30)25-20(12-13-26(2,3)15-20)14-18(27)31-19(28)21(22,23)24/h8-11,25H,4-7,12-15H2,1-3H3/q+1
InChIKeyPQCHHJOUSGJZBT-UHFFFAOYSA-N
XLogP2.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate (CID 90056973) is [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate is CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CC[N+](C)(C)C2)cc1.
What is the InChIKey of [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is PQCHHJOUSGJZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N2O5S/c1-4-5-6-7-16-8-10-17(11-9-16)32(29,30)25-20(12-13-26(2,3)15-20)14-18(27)31-19(28)21(22,23)24/h8-11,25H,4-7,12-15H2,1-3H3/q+1.
What are the key properties of [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 479.54 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,1-dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90056973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).