3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid

C17H16Br2ClNO6S — CID 69398929

IUPAC3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid
SMILESCS(=O)(=O)Nc1cccc(COc2c(Br)cc(CC(O)C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C17H16Br2ClNO6S/c1-28(25,26)21-13-4-2-3-10(15(13)20)8-27-16-11(18)5-9(6-12(16)19)7-14(22)17(23)24/h2-6,14,21-22H,7-8H2,1H3,(H,23,24)
InChIKeyLGIBOSSFBDXJOV-UHFFFAOYSA-N
MW557.64 g/mol
LogP3.80
Rot. Bonds8

About 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid

3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid (PubChem CID 69398929) has the molecular formula C17H16Br2ClNO6S and a molecular weight of 557.64 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid
PubChem CID69398929
Molecular FormulaC17H16Br2ClNO6S
Molecular Weight557.64 g/mol
Exact Mass554.88
IUPAC Name3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid
SMILESCS(=O)(=O)Nc1cccc(COc2c(Br)cc(CC(O)C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C17H16Br2ClNO6S/c1-28(25,26)21-13-4-2-3-10(15(13)20)8-27-16-11(18)5-9(6-12(16)19)7-14(22)17(23)24/h2-6,14,21-22H,7-8H2,1H3,(H,23,24)
InChIKeyLGIBOSSFBDXJOV-UHFFFAOYSA-N
XLogP3.80
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid (CID 69398929) is 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid is CS(=O)(=O)Nc1cccc(COc2c(Br)cc(CC(O)C(=O)O)cc2Br)c1Cl.
What is the InChIKey of 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid?
The InChIKey is LGIBOSSFBDXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2ClNO6S/c1-28(25,26)21-13-4-2-3-10(15(13)20)8-27-16-11(18)5-9(6-12(16)19)7-14(22)17(23)24/h2-6,14,21-22H,7-8H2,1H3,(H,23,24).
What are the key properties of 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid?
3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid has a molecular weight of 557.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 69398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).