methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate

C19H20F3NO4S — CID 52879197

IUPACmethyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO4S/c1-14-6-3-4-8-16(14)11-23(12-18(24)27-2)28(25,26)13-15-7-5-9-17(10-15)19(20,21)22/h3-10H,11-13H2,1-2H3
InChIKeyHXOCQMDLXGNZCV-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.52
Rot. Bonds7

About methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate

methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate (PubChem CID 52879197) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
PubChem CID52879197
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Namemethyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO4S/c1-14-6-3-4-8-16(14)11-23(12-18(24)27-2)28(25,26)13-15-7-5-9-17(10-15)19(20,21)22/h3-10H,11-13H2,1-2H3
InChIKeyHXOCQMDLXGNZCV-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
The IUPAC name of methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate (CID 52879197) is methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate is COC(=O)CN(Cc1ccccc1C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
The InChIKey is HXOCQMDLXGNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-14-6-3-4-8-16(14)11-23(12-18(24)27-2)28(25,26)13-15-7-5-9-17(10-15)19(20,21)22/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate has a molecular weight of 415.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate is sourced from PubChem (CID 52879197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).