methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate

C25H24F3NO5S — CID 12017683

IUPACmethyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2N(C(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24F3NO5S/c1-17(2)29(35(31,32)21-7-5-4-6-8-21)22-14-13-20(25(26,27)28)15-23(22)34-16-18-9-11-19(12-10-18)24(30)33-3/h4-15,17H,16H2,1-3H3
InChIKeyMDGMXHQYHRHERF-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.67
Rot. Bonds8

About methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate

methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 12017683) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID12017683
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Namemethyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2N(C(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24F3NO5S/c1-17(2)29(35(31,32)21-7-5-4-6-8-21)22-14-13-20(25(26,27)28)15-23(22)34-16-18-9-11-19(12-10-18)24(30)33-3/h4-15,17H,16H2,1-3H3
InChIKeyMDGMXHQYHRHERF-UHFFFAOYSA-N
XLogP5.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
Ono-8713
CID 9936595
N-(2-ethoxyphenyl)-4-methyl-3-{[(4-methylphenyl)amino]sulfonyl}benzamide
CID 1266608
4-(((4-Ethoxyphenyl)[(4-methylphenyl)sulfonyl]amino)methyl)benzoic acid
CID 1315968
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2397792
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2399399
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2386733
N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10168920
4-[[4,5-Dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]benzoic acid
CID 9826036
3-methyl-4-[2-[N-isobutyl-N-(5-methyl-2-furylsulfonyl)amino]-4,5-dimethylphenoxymethyl]benzoic Acid
CID 10299802
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2079165
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2091904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate (CID 12017683) is methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2N(C(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is MDGMXHQYHRHERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-17(2)29(35(31,32)21-7-5-4-6-8-21)22-14-13-20(25(26,27)28)15-23(22)34-16-18-9-11-19(12-10-18)24(30)33-3/h4-15,17H,16H2,1-3H3.
What are the key properties of methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 507.53 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 12017683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).