methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

C37H31F4NO6S — CID 122622653

IUPACmethyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)c(C(C)C)cc1NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C37H31F4NO6S/c1-23(2)32-21-35(42-49(44,45)31-17-15-29(16-18-31)48-28-13-11-27(38)12-14-28)34(36(43)46-3)20-33(32)25-9-7-24(8-10-25)22-47-30-6-4-5-26(19-30)37(39,40)41/h4-21,23,42H,22H2,1-3H3
InChIKeyBTPANCSBCABTNV-UHFFFAOYSA-N
MW693.72 g/mol
LogP9.59
Rot. Bonds11

About methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (PubChem CID 122622653) has the molecular formula C37H31F4NO6S and a molecular weight of 693.72 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
PubChem CID122622653
Molecular FormulaC37H31F4NO6S
Molecular Weight693.72 g/mol
Exact Mass693.18
IUPAC Namemethyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)c(C(C)C)cc1NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C37H31F4NO6S/c1-23(2)32-21-35(42-49(44,45)31-17-15-29(16-18-31)48-28-13-11-27(38)12-14-28)34(36(43)46-3)20-33(32)25-9-7-24(8-10-25)22-47-30-6-4-5-26(19-30)37(39,40)41/h4-21,23,42H,22H2,1-3H3
InChIKeyBTPANCSBCABTNV-UHFFFAOYSA-N
XLogP9.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.72
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (CID 122622653) is methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is COC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)c(C(C)C)cc1NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The InChIKey is BTPANCSBCABTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F4NO6S/c1-23(2)32-21-35(42-49(44,45)31-17-15-29(16-18-31)48-28-13-11-27(38)12-14-28)34(36(43)46-3)20-33(32)25-9-7-24(8-10-25)22-47-30-6-4-5-26(19-30)37(39,40)41/h4-21,23,42H,22H2,1-3H3.
What are the key properties of methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate has a molecular weight of 693.72 g/mol, XLogP of 9.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is sourced from PubChem (CID 122622653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).