4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide

C25H19ClFN5O2S — CID 90413185

IUPAC4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)cc1
InChIInChI=1S/C25H19ClFN5O2S/c26-22-13-29-25(31-19-5-7-20(8-6-19)35(28,33)34)12-21(22)17-4-9-23-24(11-17)32(15-30-23)14-16-2-1-3-18(27)10-16/h1-13,15H,14H2,(H,29,31)(H2,28,33,34)
InChIKeyXTMLULFXYBJNMX-UHFFFAOYSA-N
MW507.98 g/mol
LogP5.33
Rot. Bonds6

About 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide

4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 90413185) has the molecular formula C25H19ClFN5O2S and a molecular weight of 507.98 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide
PubChem CID90413185
Molecular FormulaC25H19ClFN5O2S
Molecular Weight507.98 g/mol
Exact Mass507.09
IUPAC Name4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)cc1
InChIInChI=1S/C25H19ClFN5O2S/c26-22-13-29-25(31-19-5-7-20(8-6-19)35(28,33)34)12-21(22)17-4-9-23-24(11-17)32(15-30-23)14-16-2-1-3-18(27)10-16/h1-13,15H,14H2,(H,29,31)(H2,28,33,34)
InChIKeyXTMLULFXYBJNMX-UHFFFAOYSA-N
XLogP5.33
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide (CID 90413185) is 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)cc1.
What is the InChIKey of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is XTMLULFXYBJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2S/c26-22-13-29-25(31-19-5-7-20(8-6-19)35(28,33)34)12-21(22)17-4-9-23-24(11-17)32(15-30-23)14-16-2-1-3-18(27)10-16/h1-13,15H,14H2,(H,29,31)(H2,28,33,34).
What are the key properties of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide?
4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 507.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 90413185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).