4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid

C22H23FN2O5S2 — CID 58398418

IUPAC4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)F)c2cccc(C)c2OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H23FN2O5S2/c1-14-5-4-6-19(20(14)30-12-17-7-9-18(10-8-17)21(26)27)25(11-15(2)23)32(28,29)22-24-16(3)13-31-22/h4-10,13,15H,11-12H2,1-3H3,(H,26,27)
InChIKeyPCXDUWANTBKOAQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.59
Rot. Bonds9

About 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid

4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid (PubChem CID 58398418) has the molecular formula C22H23FN2O5S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid
PubChem CID58398418
Molecular FormulaC22H23FN2O5S2
Molecular Weight478.57 g/mol
Exact Mass478.10
IUPAC Name4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)F)c2cccc(C)c2OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H23FN2O5S2/c1-14-5-4-6-19(20(14)30-12-17-7-9-18(10-8-17)21(26)27)25(11-15(2)23)32(28,29)22-24-16(3)13-31-22/h4-10,13,15H,11-12H2,1-3H3,(H,26,27)
InChIKeyPCXDUWANTBKOAQ-UHFFFAOYSA-N
XLogP4.59
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]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-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid (CID 58398418) is 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid is Cc1csc(S(=O)(=O)N(CC(C)F)c2cccc(C)c2OCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid?
The InChIKey is PCXDUWANTBKOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S2/c1-14-5-4-6-19(20(14)30-12-17-7-9-18(10-8-17)21(26)27)25(11-15(2)23)32(28,29)22-24-16(3)13-31-22/h4-10,13,15H,11-12H2,1-3H3,(H,26,27).
What are the key properties of 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid?
4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid has a molecular weight of 478.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-6-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 58398418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).