methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate

C23H22FNO4S — CID 3407594

IUPACmethyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25(16-19-5-3-4-6-22(19)24)20-11-9-18(10-12-20)15-23(26)29-2/h3-14H,15-16H2,1-2H3
InChIKeyWYGJRMPJGHJBLM-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.25
Rot. Bonds7

About methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate

methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate (PubChem CID 3407594) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate
PubChem CID3407594
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Namemethyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25(16-19-5-3-4-6-22(19)24)20-11-9-18(10-12-20)15-23(26)29-2/h3-14H,15-16H2,1-2H3
InChIKeyWYGJRMPJGHJBLM-UHFFFAOYSA-N
XLogP4.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate (CID 3407594) is methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate is COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate?
The InChIKey is WYGJRMPJGHJBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25(16-19-5-3-4-6-22(19)24)20-11-9-18(10-12-20)15-23(26)29-2/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate?
methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate has a molecular weight of 427.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenyl]acetate is sourced from PubChem (CID 3407594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).