tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid

C48H42F2N4O10S2 — CID 159108796

IUPACtert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1-c1cccc(C#N)c1.N#Cc1cccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2OCC(=O)O)c1
InChIInChI=1S/C26H25FN2O5S.C22H17FN2O5S/c1-26(2,3)34-25(30)17-33-24-12-7-19(14-23(24)20-6-4-5-18(13-20)15-28)16-29-35(31,32)22-10-8-21(27)9-11-22;23-18-5-7-19(8-6-18)31(28,29)25-13-16-4-9-21(30-14-22(26)27)20(11-16)17-3-1-2-15(10-17)12-24/h4-14,29H,16-17H2,1-3H3;1-11,25H,13-14H2,(H,26,27)
InChIKeyKEFIYGVQFBXFTG-UHFFFAOYSA-N
MW937.01 g/mol
LogP7.87
Rot. Bonds16

About tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid

tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 159108796) has the molecular formula C48H42F2N4O10S2 and a molecular weight of 937.01 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid
PubChem CID159108796
Molecular FormulaC48H42F2N4O10S2
Molecular Weight937.01 g/mol
Exact Mass936.23
IUPAC Nametert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1-c1cccc(C#N)c1.N#Cc1cccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2OCC(=O)O)c1
InChIInChI=1S/C26H25FN2O5S.C22H17FN2O5S/c1-26(2,3)34-25(30)17-33-24-12-7-19(14-23(24)20-6-4-5-18(13-20)15-28)16-29-35(31,32)22-10-8-21(27)9-11-22;23-18-5-7-19(8-6-18)31(28,29)25-13-16-4-9-21(30-14-22(26)27)20(11-16)17-3-1-2-15(10-17)12-24/h4-14,29H,16-17H2,1-3H3;1-11,25H,13-14H2,(H,26,27)
InChIKeyKEFIYGVQFBXFTG-UHFFFAOYSA-N
XLogP7.87
TPSA221.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.01
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 46899250
tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate
CID 66868211
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 46898937
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid
CID 67529105
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
CID 2228874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid (CID 159108796) is tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid is CC(C)(C)OC(=O)COc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1-c1cccc(C#N)c1.N#Cc1cccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2OCC(=O)O)c1.
What is the InChIKey of tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is KEFIYGVQFBXFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S.C22H17FN2O5S/c1-26(2,3)34-25(30)17-33-24-12-7-19(14-23(24)20-6-4-5-18(13-20)15-28)16-29-35(31,32)22-10-8-21(27)9-11-22;23-18-5-7-19(8-6-18)31(28,29)25-13-16-4-9-21(30-14-22(26)27)20(11-16)17-3-1-2-15(10-17)12-24/h4-14,29H,16-17H2,1-3H3;1-11,25H,13-14H2,(H,26,27).
What are the key properties of tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid?
tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 937.01 g/mol, XLogP of 7.87, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 159108796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).