3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid

C18H18Cl2FNO5S — CID 87781849

IUPAC3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCc1cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)cc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H18Cl2FNO5S/c1-10-3-12(5-13(4-10)22-28(2,25)26)9-27-17-14(19)6-11(7-15(17)20)8-16(21)18(23)24/h3-7,16,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyHRNNUIAVTMWVNW-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.22
Rot. Bonds8

About 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid (PubChem CID 87781849) has the molecular formula C18H18Cl2FNO5S and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
PubChem CID87781849
Molecular FormulaC18H18Cl2FNO5S
Molecular Weight450.32 g/mol
Exact Mass449.03
IUPAC Name3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCc1cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)cc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H18Cl2FNO5S/c1-10-3-12(5-13(4-10)22-28(2,25)26)9-27-17-14(19)6-11(7-15(17)20)8-16(21)18(23)24/h3-7,16,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyHRNNUIAVTMWVNW-UHFFFAOYSA-N
XLogP4.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid (CID 87781849) is 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid is Cc1cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)cc(NS(C)(=O)=O)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is HRNNUIAVTMWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FNO5S/c1-10-3-12(5-13(4-10)22-28(2,25)26)9-27-17-14(19)6-11(7-15(17)20)8-16(21)18(23)24/h3-7,16,22H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 450.32 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87781849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).