methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate

C21H26FNO6S — CID 67436058

IUPACmethyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(OCCCCF)cc1
InChIInChI=1S/C21H26FNO6S/c1-27-18-7-5-17(6-8-18)15-23(16-21(24)28-2)30(25,26)20-11-9-19(10-12-20)29-14-4-3-13-22/h5-12H,3-4,13-16H2,1-2H3
InChIKeyYCCDMMPJQMKMJR-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.19
Rot. Bonds12

About methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate

methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate (PubChem CID 67436058) has the molecular formula C21H26FNO6S and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate
PubChem CID67436058
Molecular FormulaC21H26FNO6S
Molecular Weight439.51 g/mol
Exact Mass439.15
IUPAC Namemethyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(OCCCCF)cc1
InChIInChI=1S/C21H26FNO6S/c1-27-18-7-5-17(6-8-18)15-23(16-21(24)28-2)30(25,26)20-11-9-19(10-12-20)29-14-4-3-13-22/h5-12H,3-4,13-16H2,1-2H3
InChIKeyYCCDMMPJQMKMJR-UHFFFAOYSA-N
XLogP3.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate (CID 67436058) is methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate is COC(=O)CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(OCCCCF)cc1.
What is the InChIKey of methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate?
The InChIKey is YCCDMMPJQMKMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO6S/c1-27-18-7-5-17(6-8-18)15-23(16-21(24)28-2)30(25,26)20-11-9-19(10-12-20)29-14-4-3-13-22/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate?
methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate has a molecular weight of 439.51 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorobutoxy)phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 67436058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).