tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate

C26H25F4NO4S — CID 68619072

IUPACtert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNS(=O)(=O)Cc2cccc(-c3ccc(C(F)(F)F)c(F)c3)c2)cc1
InChIInChI=1S/C26H25F4NO4S/c1-25(2,3)35-24(32)19-9-7-17(8-10-19)15-31-36(33,34)16-18-5-4-6-20(13-18)21-11-12-22(23(27)14-21)26(28,29)30/h4-14,31H,15-16H2,1-3H3
InChIKeyJVJMQVDRSWYQQC-UHFFFAOYSA-N
MW523.55 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate

tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate (PubChem CID 68619072) has the molecular formula C26H25F4NO4S and a molecular weight of 523.55 g/mol. Its IUPAC name is tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate
PubChem CID68619072
Molecular FormulaC26H25F4NO4S
Molecular Weight523.55 g/mol
Exact Mass523.14
IUPAC Nametert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNS(=O)(=O)Cc2cccc(-c3ccc(C(F)(F)F)c(F)c3)c2)cc1
InChIInChI=1S/C26H25F4NO4S/c1-25(2,3)35-24(32)19-9-7-17(8-10-19)15-31-36(33,34)16-18-5-4-6-20(13-18)21-11-12-22(23(27)14-21)26(28,29)30/h4-14,31H,15-16H2,1-3H3
InChIKeyJVJMQVDRSWYQQC-UHFFFAOYSA-N
XLogP6.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate (CID 68619072) is tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNS(=O)(=O)Cc2cccc(-c3ccc(C(F)(F)F)c(F)c3)c2)cc1.
What is the InChIKey of tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate?
The InChIKey is JVJMQVDRSWYQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4NO4S/c1-25(2,3)35-24(32)19-9-7-17(8-10-19)15-31-36(33,34)16-18-5-4-6-20(13-18)21-11-12-22(23(27)14-21)26(28,29)30/h4-14,31H,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate?
tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate has a molecular weight of 523.55 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 68619072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).