methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate

C23H22ClFN2O5S — CID 58398436

IUPACmethyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(Cl)ccc2N(CC(C)F)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C23H22ClFN2O5S/c1-16(25)14-27(33(29,30)22-5-3-4-12-26-22)20-11-10-19(24)13-21(20)32-15-17-6-8-18(9-7-17)23(28)31-2/h3-13,16H,14-15H2,1-2H3
InChIKeyUABQGGFIFHRUQE-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.65
Rot. Bonds9

About methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate

methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate (PubChem CID 58398436) has the molecular formula C23H22ClFN2O5S and a molecular weight of 492.96 g/mol. Its IUPAC name is methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate
PubChem CID58398436
Molecular FormulaC23H22ClFN2O5S
Molecular Weight492.96 g/mol
Exact Mass492.09
IUPAC Namemethyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(Cl)ccc2N(CC(C)F)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C23H22ClFN2O5S/c1-16(25)14-27(33(29,30)22-5-3-4-12-26-22)20-11-10-19(24)13-21(20)32-15-17-6-8-18(9-7-17)23(28)31-2/h3-13,16H,14-15H2,1-2H3
InChIKeyUABQGGFIFHRUQE-UHFFFAOYSA-N
XLogP4.65
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate (CID 58398436) is methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cc(Cl)ccc2N(CC(C)F)S(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate?
The InChIKey is UABQGGFIFHRUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S/c1-16(25)14-27(33(29,30)22-5-3-4-12-26-22)20-11-10-19(24)13-21(20)32-15-17-6-8-18(9-7-17)23(28)31-2/h3-13,16H,14-15H2,1-2H3.
What are the key properties of methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate?
methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate has a molecular weight of 492.96 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoate is sourced from PubChem (CID 58398436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).