5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid

C18H11Cl2FN2O4S — CID 59673146

IUPAC5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(Cl)cc1S(=O)(=O)O)c1ccc(-c2ncccc2Cl)c(F)c1
InChIInChI=1S/C18H11Cl2FN2O4S/c19-11-4-6-15(16(9-11)28(25,26)27)23-18(24)10-3-5-12(14(21)8-10)17-13(20)2-1-7-22-17/h1-9H,(H,23,24)(H,25,26,27)
InChIKeyIJJJVGQSSKPLPY-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.69
Rot. Bonds4

About 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid

5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid (PubChem CID 59673146) has the molecular formula C18H11Cl2FN2O4S and a molecular weight of 441.27 g/mol. Its IUPAC name is 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid
PubChem CID59673146
Molecular FormulaC18H11Cl2FN2O4S
Molecular Weight441.27 g/mol
Exact Mass439.98
IUPAC Name5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(Cl)cc1S(=O)(=O)O)c1ccc(-c2ncccc2Cl)c(F)c1
InChIInChI=1S/C18H11Cl2FN2O4S/c19-11-4-6-15(16(9-11)28(25,26)27)23-18(24)10-3-5-12(14(21)8-10)17-13(20)2-1-7-22-17/h1-9H,(H,23,24)(H,25,26,27)
InChIKeyIJJJVGQSSKPLPY-UHFFFAOYSA-N
XLogP4.69
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Vismodegib
CID 24776445
N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide
CID 44626324
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-sulfamoylbenzamide
CID 52948348
4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 59673363
4-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 1179285
Vismodegib-d4
CID 141333710
3-{[(3-chlorophenyl)sulfonyl]amino}-N-(2-pyridinylmethyl)benzamide
CID 984966
N-(4-chlorophenyl)-4-(3-methylpyridin-2-yl)benzamide
CID 44417071
2-chloro-N-(4-chloro-2,6-dideuterio-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 145961800
2-chloro-N-[4-chloro-2,6-dideuterio-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
CID 145963195
N-(3-chlorophenyl)-4-fluoro-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 5072687

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid?
The IUPAC name of 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid (CID 59673146) is 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid?
The canonical SMILES for 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid is O=C(Nc1ccc(Cl)cc1S(=O)(=O)O)c1ccc(-c2ncccc2Cl)c(F)c1.
What is the InChIKey of 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid?
The InChIKey is IJJJVGQSSKPLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN2O4S/c19-11-4-6-15(16(9-11)28(25,26)27)23-18(24)10-3-5-12(14(21)8-10)17-13(20)2-1-7-22-17/h1-9H,(H,23,24)(H,25,26,27).
What are the key properties of 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid?
5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid has a molecular weight of 441.27 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 59673146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).