methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

C26H26F3NO4S — CID 143902291

IUPACmethyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)OC)c1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H26F3NO4S/c1-4-30(35(32)23-11-8-18(2)9-12-23)17-20-16-21(26(27,28)29)10-13-24(20)34-22-7-5-6-19(14-22)15-25(31)33-3/h5-14,16H,4,15,17H2,1-3H3
InChIKeySQRCTDQOKNYGME-UHFFFAOYSA-N
MW505.56 g/mol
LogP6.07
Rot. Bonds9

About methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 143902291) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID143902291
Molecular FormulaC26H26F3NO4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Namemethyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)OC)c1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H26F3NO4S/c1-4-30(35(32)23-11-8-18(2)9-12-23)17-20-16-21(26(27,28)29)10-13-24(20)34-22-7-5-6-19(14-22)15-25(31)33-3/h5-14,16H,4,15,17H2,1-3H3
InChIKeySQRCTDQOKNYGME-UHFFFAOYSA-N
XLogP6.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 44539342
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-(5-methyl-2-phenoxyphenyl)acetate
CID 158548362
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 162600994
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
[2-(3-methylphenoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43331214
2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 67105386
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9049975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (CID 143902291) is methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)OC)c1)S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is SQRCTDQOKNYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-4-30(35(32)23-11-8-18(2)9-12-23)17-20-16-21(26(27,28)29)10-13-24(20)34-22-7-5-6-19(14-22)15-25(31)33-3/h5-14,16H,4,15,17H2,1-3H3.
What are the key properties of methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 505.56 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 143902291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).