2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid

C27H26F3NO5S — CID 18448285

IUPAC2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N(CCC2CC2)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H26F3NO5S/c1-18-15-24(11-12-25(18)36-17-26(32)33)37(34,35)31(14-13-19-5-6-19)23-4-2-3-21(16-23)20-7-9-22(10-8-20)27(28,29)30/h2-4,7-12,15-16,19H,5-6,13-14,17H2,1H3,(H,32,33)
InChIKeyIJYQDIOFQBLRMI-UHFFFAOYSA-N
MW533.57 g/mol
LogP6.14
Rot. Bonds10

About 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid

2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid (PubChem CID 18448285) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid
PubChem CID18448285
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Name2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N(CCC2CC2)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H26F3NO5S/c1-18-15-24(11-12-25(18)36-17-26(32)33)37(34,35)31(14-13-19-5-6-19)23-4-2-3-21(16-23)20-7-9-22(10-8-20)27(28,29)30/h2-4,7-12,15-16,19H,5-6,13-14,17H2,1H3,(H,32,33)
InChIKeyIJYQDIOFQBLRMI-UHFFFAOYSA-N
XLogP6.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid (CID 18448285) is 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid is Cc1cc(S(=O)(=O)N(CCC2CC2)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
The InChIKey is IJYQDIOFQBLRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-18-15-24(11-12-25(18)36-17-26(32)33)37(34,35)31(14-13-19-5-6-19)23-4-2-3-21(16-23)20-7-9-22(10-8-20)27(28,29)30/h2-4,7-12,15-16,19H,5-6,13-14,17H2,1H3,(H,32,33).
What are the key properties of 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid has a molecular weight of 533.57 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 18448285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).