2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid

C18H15Br2N3O6S — CID 69317855

IUPAC2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCS(=O)(=O)Nc1cc(C#N)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1
InChIInChI=1S/C18H15Br2N3O6S/c1-30(27,28)23-13-3-10(7-21)2-11(4-13)9-29-17-14(19)5-12(6-15(17)20)18(26)22-8-16(24)25/h2-6,23H,8-9H2,1H3,(H,22,26)(H,24,25)
InChIKeySXADRMMCINPQPI-UHFFFAOYSA-N
MW561.21 g/mol
LogP2.85
Rot. Bonds8

About 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid

2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid (PubChem CID 69317855) has the molecular formula C18H15Br2N3O6S and a molecular weight of 561.21 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
PubChem CID69317855
Molecular FormulaC18H15Br2N3O6S
Molecular Weight561.21 g/mol
Exact Mass558.90
IUPAC Name2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCS(=O)(=O)Nc1cc(C#N)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1
InChIInChI=1S/C18H15Br2N3O6S/c1-30(27,28)23-13-3-10(7-21)2-11(4-13)9-29-17-14(19)5-12(6-15(17)20)18(26)22-8-16(24)25/h2-6,23H,8-9H2,1H3,(H,22,26)(H,24,25)
InChIKeySXADRMMCINPQPI-UHFFFAOYSA-N
XLogP2.85
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.21
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69318805
3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244818
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 87884372
[2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate
CID 87883461
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69252955
2-[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetic acid;2-[[3,5-dichloro-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 160735559
3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315877
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid (CID 69317855) is 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid is CS(=O)(=O)Nc1cc(C#N)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1.
What is the InChIKey of 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid?
The InChIKey is SXADRMMCINPQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3O6S/c1-30(27,28)23-13-3-10(7-21)2-11(4-13)9-29-17-14(19)5-12(6-15(17)20)18(26)22-8-16(24)25/h2-6,23H,8-9H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid?
2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid has a molecular weight of 561.21 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 69317855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).