tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C24H30FNO7S — CID 67312951

IUPACtert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FNO7S/c1-23(2,3)32-21(27)15-26(16-22(28)33-24(4,5)6)34(29,30)20-13-11-19(12-14-20)31-18-9-7-17(25)8-10-18/h7-14H,15-16H2,1-6H3
InChIKeyCALNKFDUXZIFTE-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 67312951) has the molecular formula C24H30FNO7S and a molecular weight of 495.57 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID67312951
Molecular FormulaC24H30FNO7S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Nametert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FNO7S/c1-23(2,3)32-21(27)15-26(16-22(28)33-24(4,5)6)34(29,30)20-13-11-19(12-14-20)31-18-9-7-17(25)8-10-18/h7-14H,15-16H2,1-6H3
InChIKeyCALNKFDUXZIFTE-UHFFFAOYSA-N
XLogP4.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 67312951) is tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is CALNKFDUXZIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO7S/c1-23(2,3)32-21(27)15-26(16-22(28)33-24(4,5)6)34(29,30)20-13-11-19(12-14-20)31-18-9-7-17(25)8-10-18/h7-14H,15-16H2,1-6H3.
What are the key properties of tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 495.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 67312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).