3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C26H24ClF3N2O5S — CID 66622802

IUPAC3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C=CC(=O)O)cc1Cl)S(=O)(=O)c1cccnc1
InChIInChI=1S/C26H24ClF3N2O5S/c1-17(2)15-32(38(35,36)21-4-3-11-31-14-21)23-9-8-20(26(28,29)30)13-24(23)37-16-19-7-5-18(12-22(19)27)6-10-25(33)34/h3-14,17H,15-16H2,1-2H3,(H,33,34)
InChIKeyFZPLCPKKSIFKQU-UHFFFAOYSA-N
MW569.00 g/mol
LogP6.28
Rot. Bonds10

About 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 66622802) has the molecular formula C26H24ClF3N2O5S and a molecular weight of 569.00 g/mol. Its IUPAC name is 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID66622802
Molecular FormulaC26H24ClF3N2O5S
Molecular Weight569.00 g/mol
Exact Mass568.10
IUPAC Name3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C=CC(=O)O)cc1Cl)S(=O)(=O)c1cccnc1
InChIInChI=1S/C26H24ClF3N2O5S/c1-17(2)15-32(38(35,36)21-4-3-11-31-14-21)23-9-8-20(26(28,29)30)13-24(23)37-16-19-7-5-18(12-22(19)27)6-10-25(33)34/h3-14,17H,15-16H2,1-2H3,(H,33,34)
InChIKeyFZPLCPKKSIFKQU-UHFFFAOYSA-N
XLogP6.28
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.00
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
CID 23106360
(E)-3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 23106355
4-[[2-[2-Methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 23106362
(E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 23106395
(E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 23106442
4-[[5-chloro-2-[[(2S)-2-fluoropropyl]-pyridin-2-ylsulfonylamino]-4-methylphenoxy]methyl]benzoic acid
CID 45107409
4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-2-ylsulfonylamino]-4-methylphenoxy]methyl]benzoic acid
CID 45107410
4-[[5-Chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid
CID 58398387
4-[[2-[2-Fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid
CID 58398394
Methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoate
CID 58398426
methyl 4-[[5-chloro-2-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfonylamino]-4-methylphenoxy]methyl]benzoate
CID 58398433
Methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate
CID 58398436

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 66622802) is 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is CC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C=CC(=O)O)cc1Cl)S(=O)(=O)c1cccnc1.
What is the InChIKey of 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is FZPLCPKKSIFKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O5S/c1-17(2)15-32(38(35,36)21-4-3-11-31-14-21)23-9-8-20(26(28,29)30)13-24(23)37-16-19-7-5-18(12-22(19)27)6-10-25(33)34/h3-14,17H,15-16H2,1-2H3,(H,33,34).
What are the key properties of 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 569.00 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66622802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).