methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate

C21H26N2O5S — CID 69361087

IUPACmethyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H26N2O5S/c1-27-21(24)16-23(29(25,26)22-13-5-6-14-22)15-18-9-11-20(12-10-18)28-17-19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-17H2,1H3
InChIKeyJUUYJBNVECFUPW-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.58
Rot. Bonds9

About methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate

methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate (PubChem CID 69361087) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate
PubChem CID69361087
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H26N2O5S/c1-27-21(24)16-23(29(25,26)22-13-5-6-14-22)15-18-9-11-20(12-10-18)28-17-19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-17H2,1H3
InChIKeyJUUYJBNVECFUPW-UHFFFAOYSA-N
XLogP2.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69361242
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 16597782
1-(dimethylsulfamoyl)-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 41454969
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
4-acetyl-N-ethyl-N-[(4-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 40750825
N-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 28633511
N-(3-aminopropyl)-N-benzylpiperidine-1-sulfonamide
CID 107366720
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69363364
2-methoxy-N-(4-phenylmethoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The IUPAC name of methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate (CID 69361087) is methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate is COC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)N1CCCC1.
What is the InChIKey of methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The InChIKey is JUUYJBNVECFUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-21(24)16-23(29(25,26)22-13-5-6-14-22)15-18-9-11-20(12-10-18)28-17-19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-17H2,1H3.
What are the key properties of methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate?
methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-phenylmethoxyphenyl)methyl-pyrrolidin-1-ylsulfonylamino]acetate is sourced from PubChem (CID 69361087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).