3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

C24H25F3N2O5S2 — CID 23106439

IUPAC3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C24H25F3N2O5S2/c1-14(2)11-29(36(32,33)23-28-16(4)13-35-23)20-8-7-19(24(25,26)27)10-21(20)34-12-18-6-5-17(22(30)31)9-15(18)3/h5-10,13-14H,11-12H2,1-4H3,(H,30,31)
InChIKeyZLLFLBHNCVMDHD-UHFFFAOYSA-N
MW542.60 g/mol
LogP5.91
Rot. Bonds9

About 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 23106439) has the molecular formula C24H25F3N2O5S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID23106439
Molecular FormulaC24H25F3N2O5S2
Molecular Weight542.60 g/mol
Exact Mass542.12
IUPAC Name3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C24H25F3N2O5S2/c1-14(2)11-29(36(32,33)23-28-16(4)13-35-23)20-8-7-19(24(25,26)27)10-21(20)34-12-18-6-5-17(22(30)31)9-15(18)3/h5-10,13-14H,11-12H2,1-4H3,(H,30,31)
InChIKeyZLLFLBHNCVMDHD-UHFFFAOYSA-N
XLogP5.91
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 23106439) is 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is Cc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(C(=O)O)cc2C)n1.
What is the InChIKey of 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is ZLLFLBHNCVMDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5S2/c1-14(2)11-29(36(32,33)23-28-16(4)13-35-23)20-8-7-19(24(25,26)27)10-21(20)34-12-18-6-5-17(22(30)31)9-15(18)3/h5-10,13-14H,11-12H2,1-4H3,(H,30,31).
What are the key properties of 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 542.60 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23106439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).