4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide

C31H22ClN5O4S — CID 155806000

IUPAC4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESCC(=O)n1cc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4ccccn4)cc3)C2=O)c2ccccc21
InChIInChI=1S/C31H22ClN5O4S/c1-20(38)36-19-22(26-6-2-3-7-28(26)36)18-27-31(39)37(30(34-27)21-9-11-23(32)12-10-21)24-13-15-25(16-14-24)42(40,41)35-29-8-4-5-17-33-29/h2-19H,1H3,(H,33,35)/b27-18-
InChIKeyMCERECDEXYEMRB-IMRQLAEWSA-N
MW596.07 g/mol
LogP5.99
Rot. Bonds6

About 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide

4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 155806000) has the molecular formula C31H22ClN5O4S and a molecular weight of 596.07 g/mol. Its IUPAC name is 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID155806000
Molecular FormulaC31H22ClN5O4S
Molecular Weight596.07 g/mol
Exact Mass595.11
IUPAC Name4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESCC(=O)n1cc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4ccccn4)cc3)C2=O)c2ccccc21
InChIInChI=1S/C31H22ClN5O4S/c1-20(38)36-19-22(26-6-2-3-7-28(26)36)18-27-31(39)37(30(34-27)21-9-11-23(32)12-10-21)24-13-15-25(16-14-24)42(40,41)35-29-8-4-5-17-33-29/h2-19H,1H3,(H,33,35)/b27-18-
InChIKeyMCERECDEXYEMRB-IMRQLAEWSA-N
XLogP5.99
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide (CID 155806000) is 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide is CC(=O)n1cc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4ccccn4)cc3)C2=O)c2ccccc21.
What is the InChIKey of 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is MCERECDEXYEMRB-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H22ClN5O4S/c1-20(38)36-19-22(26-6-2-3-7-28(26)36)18-27-31(39)37(30(34-27)21-9-11-23(32)12-10-21)24-13-15-25(16-14-24)42(40,41)35-29-8-4-5-17-33-29/h2-19H,1H3,(H,33,35)/b27-18-.
What are the key properties of 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 596.07 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-(4-chlorophenyl)-5-oxoimidazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 155806000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).