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

C20H27F3N2O5S — CID 87183535

IUPAC[2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CCN(C)C2)cc1
InChIInChI=1S/C20H27F3N2O5S/c1-3-4-5-6-15-7-9-16(10-8-15)31(28,29)24-19(11-12-25(2)14-19)13-17(26)30-18(27)20(21,22)23/h7-10,24H,3-6,11-14H2,1-2H3
InChIKeyNSOGFTYGXURNMN-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.79
Rot. Bonds9

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

[2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87183535) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87183535
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC Name[2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CCN(C)C2)cc1
InChIInChI=1S/C20H27F3N2O5S/c1-3-4-5-6-15-7-9-16(10-8-15)31(28,29)24-19(11-12-25(2)14-19)13-17(26)30-18(27)20(21,22)23/h7-10,24H,3-6,11-14H2,1-2H3
InChIKeyNSOGFTYGXURNMN-UHFFFAOYSA-N
XLogP2.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate (CID 87183535) is [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate is CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)OC(=O)C(F)(F)F)CCN(C)C2)cc1.
What is the InChIKey of [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is NSOGFTYGXURNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O5S/c1-3-4-5-6-15-7-9-16(10-8-15)31(28,29)24-19(11-12-25(2)14-19)13-17(26)30-18(27)20(21,22)23/h7-10,24H,3-6,11-14H2,1-2H3.
What are the key properties of [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 464.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87183535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).