3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid

C18H17Br2ClN2O6S — CID 69315877

IUPAC3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
SMILESCCS(=O)(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1
InChIInChI=1S/C18H17Br2ClN2O6S/c1-2-30(27,28)23-13-4-10(3-11(21)5-13)9-29-18-14(19)6-12(7-15(18)20)22-16(24)8-17(25)26/h3-7,23H,2,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyIKIVERCUNFFGLL-UHFFFAOYSA-N
MW584.67 g/mol
LogP4.62
Rot. Bonds9

About 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid

3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid (PubChem CID 69315877) has the molecular formula C18H17Br2ClN2O6S and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
PubChem CID69315877
Molecular FormulaC18H17Br2ClN2O6S
Molecular Weight584.67 g/mol
Exact Mass581.89
IUPAC Name3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
SMILESCCS(=O)(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1
InChIInChI=1S/C18H17Br2ClN2O6S/c1-2-30(27,28)23-13-4-10(3-11(21)5-13)9-29-18-14(19)6-12(7-15(18)20)22-16(24)8-17(25)26/h3-7,23H,2,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyIKIVERCUNFFGLL-UHFFFAOYSA-N
XLogP4.62
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 173183322
3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 87883304
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 173183312
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 87883363
3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315446
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 87884372
2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid
CID 69245217
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
2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317855

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid (CID 69315877) is 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid is CCS(=O)(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The InChIKey is IKIVERCUNFFGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2ClN2O6S/c1-2-30(27,28)23-13-4-10(3-11(21)5-13)9-29-18-14(19)6-12(7-15(18)20)22-16(24)8-17(25)26/h3-7,23H,2,8-9H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid has a molecular weight of 584.67 g/mol, XLogP of 4.62, 9 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-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 69315877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).