2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid

C31H24Cl3F3N2O5S — CID 88867330

IUPAC2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2Cl)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H24Cl3F3N2O5S/c32-23-10-11-24(26(33)17-23)21-7-12-28(27(34)16-21)39-30(41)25(19-5-8-22(9-6-19)31(35,36)37)15-18-1-3-20(4-2-18)29(40)38-13-14-45(42,43)44/h1-12,16-17,25H,13-15H2,(H,38,40)(H,39,41)(H,42,43,44)
InChIKeyNWMXNKQSPCBWCD-UHFFFAOYSA-N
MW699.96 g/mol
LogP7.92
Rot. Bonds10

About 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867330) has the molecular formula C31H24Cl3F3N2O5S and a molecular weight of 699.96 g/mol. Its IUPAC name is 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88867330
Molecular FormulaC31H24Cl3F3N2O5S
Molecular Weight699.96 g/mol
Exact Mass698.04
IUPAC Name2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2Cl)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H24Cl3F3N2O5S/c32-23-10-11-24(26(33)17-23)21-7-12-28(27(34)16-21)39-30(41)25(19-5-8-22(9-6-19)31(35,36)37)15-18-1-3-20(4-2-18)29(40)38-13-14-45(42,43)44/h1-12,16-17,25H,13-15H2,(H,38,40)(H,39,41)(H,42,43,44)
InChIKeyNWMXNKQSPCBWCD-UHFFFAOYSA-N
XLogP7.92
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.96
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid (CID 88867330) is 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2Cl)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is NWMXNKQSPCBWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl3F3N2O5S/c32-23-10-11-24(26(33)17-23)21-7-12-28(27(34)16-21)39-30(41)25(19-5-8-22(9-6-19)31(35,36)37)15-18-1-3-20(4-2-18)29(40)38-13-14-45(42,43)44/h1-12,16-17,25H,13-15H2,(H,38,40)(H,39,41)(H,42,43,44).
What are the key properties of 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 699.96 g/mol, XLogP of 7.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).