4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide

C25H19ClN4O4S — CID 162647540

IUPAC4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESCOc1cc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C25H19ClN4O4S/c1-34-24-12-16(2-11-23(24)31)14-29-25-21(13-27)22(17-3-5-18(26)6-4-17)15-30(25)19-7-9-20(10-8-19)35(28,32)33/h2-12,14-15,31H,1H3,(H2,28,32,33)/b29-14+
InChIKeyZDDJLPPEIVKQGI-IPPBACCNSA-N
MW506.97 g/mol
LogP4.78
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide (PubChem CID 162647540) has the molecular formula C25H19ClN4O4S and a molecular weight of 506.97 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
PubChem CID162647540
Molecular FormulaC25H19ClN4O4S
Molecular Weight506.97 g/mol
Exact Mass506.08
IUPAC Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESCOc1cc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C25H19ClN4O4S/c1-34-24-12-16(2-11-23(24)31)14-29-25-21(13-27)22(17-3-5-18(26)6-4-17)15-30(25)19-7-9-20(10-8-19)35(28,32)33/h2-12,14-15,31H,1H3,(H2,28,32,33)/b29-14+
InChIKeyZDDJLPPEIVKQGI-IPPBACCNSA-N
XLogP4.78
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162649462
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162654294
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162657354
4-[4-(4-Chlorophenyl)-3-cyano-2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 172045111
4-[4-(4-Chlorophenyl)-3-cyano-2-[(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 172045687
4-[4-(4-Chlorophenyl)-3-cyano-2-[(2-hydroxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 172045935

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide (CID 162647540) is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide is COc1cc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1O.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is ZDDJLPPEIVKQGI-IPPBACCNSA-N. The full InChI is InChI=1S/C25H19ClN4O4S/c1-34-24-12-16(2-11-23(24)31)14-29-25-21(13-27)22(17-3-5-18(26)6-4-17)15-30(25)19-7-9-20(10-8-19)35(28,32)33/h2-12,14-15,31H,1H3,(H2,28,32,33)/b29-14+.
What are the key properties of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 506.97 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162647540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).