methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate

C27H28F3NO7S — CID 146503379

IUPACmethyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C27H28F3NO7S/c1-26(2,3)38-25(33)31(16-21-12-13-23(37-21)27(28,29)30)15-18-8-10-19(11-9-18)20-6-5-7-22(14-20)39(34,35)17-24(32)36-4/h5-14H,15-17H2,1-4H3
InChIKeyOYANRTAIVCORJY-UHFFFAOYSA-N
MW567.58 g/mol
LogP5.85
Rot. Bonds8

About methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate

methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate (PubChem CID 146503379) has the molecular formula C27H28F3NO7S and a molecular weight of 567.58 g/mol. Its IUPAC name is methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
PubChem CID146503379
Molecular FormulaC27H28F3NO7S
Molecular Weight567.58 g/mol
Exact Mass567.15
IUPAC Namemethyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C27H28F3NO7S/c1-26(2,3)38-25(33)31(16-21-12-13-23(37-21)27(28,29)30)15-18-8-10-19(11-9-18)20-6-5-7-22(14-20)39(34,35)17-24(32)36-4/h5-14H,15-17H2,1-4H3
InChIKeyOYANRTAIVCORJY-UHFFFAOYSA-N
XLogP5.85
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate (CID 146503379) is methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The InChIKey is OYANRTAIVCORJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO7S/c1-26(2,3)38-25(33)31(16-21-12-13-23(37-21)27(28,29)30)15-18-8-10-19(11-9-18)20-6-5-7-22(14-20)39(34,35)17-24(32)36-4/h5-14H,15-17H2,1-4H3.
What are the key properties of methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate has a molecular weight of 567.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 146503379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).