[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

C19H20F3NO5S — CID 46689931

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C19H20F3NO5S/c1-12(2)23-29(25,26)17-10-14(7-8-16(17)27-3)18(24)28-11-13-5-4-6-15(9-13)19(20,21)22/h4-10,12,23H,11H2,1-3H3
InChIKeyNSXKOGOIKVDWHT-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.76
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 46689931) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
PubChem CID46689931
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C19H20F3NO5S/c1-12(2)23-29(25,26)17-10-14(7-8-16(17)27-3)18(24)28-11-13-5-4-6-15(9-13)19(20,21)22/h4-10,12,23H,11H2,1-3H3
InChIKeyNSXKOGOIKVDWHT-UHFFFAOYSA-N
XLogP3.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121857
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2594840
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974215
(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121739
[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927693
(3-methoxyphenyl)methyl 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 16619379
[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 2409828
[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16594814
4-methoxy-3-(propan-2-ylsulfamoyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 24623168
(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
CID 120968720

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (CID 46689931) is [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is COc1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is NSXKOGOIKVDWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-12(2)23-29(25,26)17-10-14(7-8-16(17)27-3)18(24)28-11-13-5-4-6-15(9-13)19(20,21)22/h4-10,12,23H,11H2,1-3H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 431.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 46689931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).