methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate

C24H27FN2O5S2 — CID 58398531

IUPACmethyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C)c(C)cc2N(CC(C)F)S(=O)(=O)c2nc(C)cs2)cc1
InChIInChI=1S/C24H27FN2O5S2/c1-15-10-21(27(12-17(3)25)34(29,30)24-26-18(4)14-33-24)22(11-16(15)2)32-13-19-6-8-20(9-7-19)23(28)31-5/h6-11,14,17H,12-13H2,1-5H3
InChIKeyLMTRDZZJUNUZMU-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.99
Rot. Bonds9

About methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate

methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate (PubChem CID 58398531) has the molecular formula C24H27FN2O5S2 and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate
PubChem CID58398531
Molecular FormulaC24H27FN2O5S2
Molecular Weight506.62 g/mol
Exact Mass506.13
IUPAC Namemethyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C)c(C)cc2N(CC(C)F)S(=O)(=O)c2nc(C)cs2)cc1
InChIInChI=1S/C24H27FN2O5S2/c1-15-10-21(27(12-17(3)25)34(29,30)24-26-18(4)14-33-24)22(11-16(15)2)32-13-19-6-8-20(9-7-19)23(28)31-5/h6-11,14,17H,12-13H2,1-5H3
InChIKeyLMTRDZZJUNUZMU-UHFFFAOYSA-N
XLogP4.99
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate (CID 58398531) is methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cc(C)c(C)cc2N(CC(C)F)S(=O)(=O)c2nc(C)cs2)cc1.
What is the InChIKey of methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate?
The InChIKey is LMTRDZZJUNUZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S2/c1-15-10-21(27(12-17(3)25)34(29,30)24-26-18(4)14-33-24)22(11-16(15)2)32-13-19-6-8-20(9-7-19)23(28)31-5/h6-11,14,17H,12-13H2,1-5H3.
What are the key properties of methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate?
methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate has a molecular weight of 506.62 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-4,5-dimethylphenoxy]methyl]benzoate is sourced from PubChem (CID 58398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).