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

C23H23F3N2O5S2 — CID 10165302

IUPAC4-[[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)cc2)n1
InChIInChI=1S/C23H23F3N2O5S2/c1-14(2)11-28(35(31,32)22-27-15(3)13-34-22)19-9-8-18(23(24,25)26)10-20(19)33-12-16-4-6-17(7-5-16)21(29)30/h4-10,13-14H,11-12H2,1-3H3,(H,29,30)
InChIKeyGWBSXBIFISDRSN-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.60
Rot. Bonds9

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

4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 10165302) has the molecular formula C23H23F3N2O5S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID10165302
Molecular FormulaC23H23F3N2O5S2
Molecular Weight528.57 g/mol
Exact Mass528.10
IUPAC Name4-[[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)cc2)n1
InChIInChI=1S/C23H23F3N2O5S2/c1-14(2)11-28(35(31,32)22-27-15(3)13-34-22)19-9-8-18(23(24,25)26)10-20(19)33-12-16-4-6-17(7-5-16)21(29)30/h4-10,13-14H,11-12H2,1-3H3,(H,29,30)
InChIKeyGWBSXBIFISDRSN-UHFFFAOYSA-N
XLogP5.60
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 10165302) is 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 4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 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)cc2)n1.
What is the InChIKey of 4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is GWBSXBIFISDRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S2/c1-14(2)11-28(35(31,32)22-27-15(3)13-34-22)19-9-8-18(23(24,25)26)10-20(19)33-12-16-4-6-17(7-5-16)21(29)30/h4-10,13-14H,11-12H2,1-3H3,(H,29,30).
What are the key properties of 4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 528.57 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 10165302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).