2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid

C27H28F3NO5S — CID 18448278

IUPAC2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
SMILESCCCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C27H28F3NO5S/c1-3-4-5-15-31(37(34,35)24-13-14-25(19(2)16-24)36-18-26(32)33)23-8-6-7-21(17-23)20-9-11-22(12-10-20)27(28,29)30/h6-14,16-17H,3-5,15,18H2,1-2H3,(H,32,33)
InChIKeyOGIZWBGYLHQGQE-UHFFFAOYSA-N
MW535.58 g/mol
LogP6.53
Rot. Bonds11

About 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid

2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid (PubChem CID 18448278) has the molecular formula C27H28F3NO5S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
PubChem CID18448278
Molecular FormulaC27H28F3NO5S
Molecular Weight535.58 g/mol
Exact Mass535.16
IUPAC Name2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
SMILESCCCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C27H28F3NO5S/c1-3-4-5-15-31(37(34,35)24-13-14-25(19(2)16-24)36-18-26(32)33)23-8-6-7-21(17-23)20-9-11-22(12-10-20)27(28,29)30/h6-14,16-17H,3-5,15,18H2,1-2H3,(H,32,33)
InChIKeyOGIZWBGYLHQGQE-UHFFFAOYSA-N
XLogP6.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid (CID 18448278) is 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid is CCCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
The InChIKey is OGIZWBGYLHQGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5S/c1-3-4-5-15-31(37(34,35)24-13-14-25(19(2)16-24)36-18-26(32)33)23-8-6-7-21(17-23)20-9-11-22(12-10-20)27(28,29)30/h6-14,16-17H,3-5,15,18H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid has a molecular weight of 535.58 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[pentyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 18448278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).