[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate

C22H26Cl2N2O4S — CID 121348107

IUPAC[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(OS(C)(=O)=O)C1)c1ccccc1
InChIInChI=1S/C22H26Cl2N2O4S/c1-25(22(27)13-16-8-9-19(23)20(24)12-16)21(17-6-4-3-5-7-17)15-26-11-10-18(14-26)30-31(2,28)29/h3-9,12,18,21H,10-11,13-15H2,1-2H3
InChIKeyUJNDWQBGYKBLKL-UHFFFAOYSA-N
MW485.43 g/mol
LogP3.79
Rot. Bonds8

About [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate

[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 121348107) has the molecular formula C22H26Cl2N2O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
PubChem CID121348107
Molecular FormulaC22H26Cl2N2O4S
Molecular Weight485.43 g/mol
Exact Mass484.10
IUPAC Name[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(OS(C)(=O)=O)C1)c1ccccc1
InChIInChI=1S/C22H26Cl2N2O4S/c1-25(22(27)13-16-8-9-19(23)20(24)12-16)21(17-6-4-3-5-7-17)15-26-11-10-18(14-26)30-31(2,28)29/h3-9,12,18,21H,10-11,13-15H2,1-2H3
InChIKeyUJNDWQBGYKBLKL-UHFFFAOYSA-N
XLogP3.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide
CID 139788085
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 163856540
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 121447783
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate (CID 121348107) is [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(OS(C)(=O)=O)C1)c1ccccc1.
What is the InChIKey of [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is UJNDWQBGYKBLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S/c1-25(22(27)13-16-8-9-19(23)20(24)12-16)21(17-6-4-3-5-7-17)15-26-11-10-18(14-26)30-31(2,28)29/h3-9,12,18,21H,10-11,13-15H2,1-2H3.
What are the key properties of [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate?
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 485.43 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 121348107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).