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

C27H28F3NO5S — CID 54586832

IUPAC2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N(CCC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H28F3NO5S/c1-18(2)13-14-31(37(34,35)24-11-12-25(19(3)15-24)36-17-26(32)33)23-6-4-5-21(16-23)20-7-9-22(10-8-20)27(28,29)30/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,32,33)
InChIKeyNKKHDYJGPIYHBG-UHFFFAOYSA-N
MW535.58 g/mol
LogP6.39
Rot. Bonds10

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

2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid (PubChem CID 54586832) has the molecular formula C27H28F3NO5S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
PubChem CID54586832
Molecular FormulaC27H28F3NO5S
Molecular Weight535.58 g/mol
Exact Mass535.16
IUPAC Name2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N(CCC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H28F3NO5S/c1-18(2)13-14-31(37(34,35)24-11-12-25(19(3)15-24)36-17-26(32)33)23-6-4-5-21(16-23)20-7-9-22(10-8-20)27(28,29)30/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,32,33)
InChIKeyNKKHDYJGPIYHBG-UHFFFAOYSA-N
XLogP6.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid (CID 54586832) is 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid is Cc1cc(S(=O)(=O)N(CCC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
The InChIKey is NKKHDYJGPIYHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5S/c1-18(2)13-14-31(37(34,35)24-11-12-25(19(3)15-24)36-17-26(32)33)23-6-4-5-21(16-23)20-7-9-22(10-8-20)27(28,29)30/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid?
2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid has a molecular weight of 535.58 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 54586832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).