2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid

C23H18F5NO6S — CID 127040550

IUPAC2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H18F5NO6S/c24-22(25)34-17-8-10-18(11-9-17)36(32,33)29(14-21(30)31)13-15-4-3-5-16(12-15)19-6-1-2-7-20(19)35-23(26,27)28/h1-12,22H,13-14H2,(H,30,31)
InChIKeyUJIVGLYKHVAGFS-UHFFFAOYSA-N
MW531.46 g/mol
LogP5.13
Rot. Bonds10

About 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid

2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid (PubChem CID 127040550) has the molecular formula C23H18F5NO6S and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
PubChem CID127040550
Molecular FormulaC23H18F5NO6S
Molecular Weight531.46 g/mol
Exact Mass531.08
IUPAC Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H18F5NO6S/c24-22(25)34-17-8-10-18(11-9-17)36(32,33)29(14-21(30)31)13-15-4-3-5-16(12-15)19-6-1-2-7-20(19)35-23(26,27)28/h1-12,22H,13-14H2,(H,30,31)
InChIKeyUJIVGLYKHVAGFS-UHFFFAOYSA-N
XLogP5.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid (CID 127040550) is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
The InChIKey is UJIVGLYKHVAGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5NO6S/c24-22(25)34-17-8-10-18(11-9-17)36(32,33)29(14-21(30)31)13-15-4-3-5-16(12-15)19-6-1-2-7-20(19)35-23(26,27)28/h1-12,22H,13-14H2,(H,30,31).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid has a molecular weight of 531.46 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 127040550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).