methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate

C25H26FNO4S — CID 3407592

IUPACmethyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C25H26FNO4S/c1-17-13-18(2)25(19(3)14-17)32(29,30)27(16-21-7-5-6-8-23(21)26)22-11-9-20(10-12-22)15-24(28)31-4/h5-14H,15-16H2,1-4H3
InChIKeyNKXRMSVYTGDPOS-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.86
Rot. Bonds7

About methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate

methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate (PubChem CID 3407592) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate
PubChem CID3407592
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Namemethyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C25H26FNO4S/c1-17-13-18(2)25(19(3)14-17)32(29,30)27(16-21-7-5-6-8-23(21)26)22-11-9-20(10-12-22)15-24(28)31-4/h5-14H,15-16H2,1-4H3
InChIKeyNKXRMSVYTGDPOS-UHFFFAOYSA-N
XLogP4.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.86
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-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate (CID 3407592) is methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate is COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate?
The InChIKey is NKXRMSVYTGDPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-17-13-18(2)25(19(3)14-17)32(29,30)27(16-21-7-5-6-8-23(21)26)22-11-9-20(10-12-22)15-24(28)31-4/h5-14H,15-16H2,1-4H3.
What are the key properties of methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate?
methyl 2-[4-[(2-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate has a molecular weight of 455.55 g/mol, XLogP of 4.86, 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-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]acetate is sourced from PubChem (CID 3407592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).