4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid

C22H22F2N2O5S2 — CID 58398384

IUPAC4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)F)c2cc(F)c(C)cc2OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22F2N2O5S2/c1-13-8-20(31-11-16-4-6-17(7-5-16)21(27)28)19(9-18(13)24)26(10-14(2)23)33(29,30)22-25-15(3)12-32-22/h4-9,12,14H,10-11H2,1-3H3,(H,27,28)
InChIKeyLZIHPQIPLOFIOE-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.73
Rot. Bonds9

About 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid

4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid (PubChem CID 58398384) has the molecular formula C22H22F2N2O5S2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid
PubChem CID58398384
Molecular FormulaC22H22F2N2O5S2
Molecular Weight496.56 g/mol
Exact Mass496.09
IUPAC Name4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)F)c2cc(F)c(C)cc2OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22F2N2O5S2/c1-13-8-20(31-11-16-4-6-17(7-5-16)21(27)28)19(9-18(13)24)26(10-14(2)23)33(29,30)22-25-15(3)12-32-22/h4-9,12,14H,10-11H2,1-3H3,(H,27,28)
InChIKeyLZIHPQIPLOFIOE-UHFFFAOYSA-N
XLogP4.73
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid (CID 58398384) is 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid is Cc1csc(S(=O)(=O)N(CC(C)F)c2cc(F)c(C)cc2OCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid?
The InChIKey is LZIHPQIPLOFIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5S2/c1-13-8-20(31-11-16-4-6-17(7-5-16)21(27)28)19(9-18(13)24)26(10-14(2)23)33(29,30)22-25-15(3)12-32-22/h4-9,12,14H,10-11H2,1-3H3,(H,27,28).
What are the key properties of 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid?
4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid has a molecular weight of 496.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 58398384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).