3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid

C19H21Br2NO5S — CID 69082940

IUPAC3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
SMILESCCS(=O)(=O)Nc1cc(C)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H21Br2NO5S/c1-3-28(25,26)22-15-7-12(2)6-14(8-15)11-27-19-16(20)9-13(10-17(19)21)4-5-18(23)24/h6-10,22H,3-5,11H2,1-2H3,(H,23,24)
InChIKeyNHIYHXQYDNRNPX-UHFFFAOYSA-N
MW535.25 g/mol
LogP4.88
Rot. Bonds9

About 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid (PubChem CID 69082940) has the molecular formula C19H21Br2NO5S and a molecular weight of 535.25 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
PubChem CID69082940
Molecular FormulaC19H21Br2NO5S
Molecular Weight535.25 g/mol
Exact Mass532.95
IUPAC Name3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
SMILESCCS(=O)(=O)Nc1cc(C)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H21Br2NO5S/c1-3-28(25,26)22-15-7-12(2)6-14(8-15)11-27-19-16(20)9-13(10-17(19)21)4-5-18(23)24/h6-10,22H,3-5,11H2,1-2H3,(H,23,24)
InChIKeyNHIYHXQYDNRNPX-UHFFFAOYSA-N
XLogP4.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.25
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 158558826
3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid
CID 159079443
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315877
2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046
3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244818
3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69247001
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid (CID 69082940) is 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid is CCS(=O)(=O)Nc1cc(C)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
The InChIKey is NHIYHXQYDNRNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO5S/c1-3-28(25,26)22-15-7-12(2)6-14(8-15)11-27-19-16(20)9-13(10-17(19)21)4-5-18(23)24/h6-10,22H,3-5,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid has a molecular weight of 535.25 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69082940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).