2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid

C18H17Cl2FN2O6S — CID 87884372

IUPAC2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
SMILESCCS(=O)(=O)Nc1cc(F)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1
InChIInChI=1S/C18H17Cl2FN2O6S/c1-2-30(27,28)23-13-4-10(3-12(21)7-13)9-29-17-14(19)5-11(6-15(17)20)18(26)22-8-16(24)25/h3-7,23H,2,8-9H2,1H3,(H,22,26)(H,24,25)
InChIKeySWGDRRMKWQFZCU-UHFFFAOYSA-N
MW479.31 g/mol
LogP3.29
Rot. Bonds9

About 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid

2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid (PubChem CID 87884372) has the molecular formula C18H17Cl2FN2O6S and a molecular weight of 479.31 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
PubChem CID87884372
Molecular FormulaC18H17Cl2FN2O6S
Molecular Weight479.31 g/mol
Exact Mass478.02
IUPAC Name2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
SMILESCCS(=O)(=O)Nc1cc(F)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1
InChIInChI=1S/C18H17Cl2FN2O6S/c1-2-30(27,28)23-13-4-10(3-12(21)7-13)9-29-17-14(19)5-11(6-15(17)20)18(26)22-8-16(24)25/h3-7,23H,2,8-9H2,1H3,(H,22,26)(H,24,25)
InChIKeySWGDRRMKWQFZCU-UHFFFAOYSA-N
XLogP3.29
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 91091914
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246007
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
2-[[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69078952
2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 69252320
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
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883377
2-[[3,5-dichloro-4-[[2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246276

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid (CID 87884372) is 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid is CCS(=O)(=O)Nc1cc(F)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1.
What is the InChIKey of 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid?
The InChIKey is SWGDRRMKWQFZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O6S/c1-2-30(27,28)23-13-4-10(3-12(21)7-13)9-29-17-14(19)5-11(6-15(17)20)18(26)22-8-16(24)25/h3-7,23H,2,8-9H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid?
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid has a molecular weight of 479.31 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 87884372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).