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

C25H19ClN4O3S — CID 162654294

IUPAC4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESCOc1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H19ClN4O3S/c1-33-21-10-2-17(3-11-21)15-29-25-23(14-27)24(18-4-6-19(26)7-5-18)16-30(25)20-8-12-22(13-9-20)34(28,31)32/h2-13,15-16H,1H3,(H2,28,31,32)/b29-15+
InChIKeyMRJABSSYPXPUJQ-WKULSOCRSA-N
MW490.97 g/mol
LogP5.08
Rot. Bonds6

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

4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide (PubChem CID 162654294) has the molecular formula C25H19ClN4O3S and a molecular weight of 490.97 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
PubChem CID162654294
Molecular FormulaC25H19ClN4O3S
Molecular Weight490.97 g/mol
Exact Mass490.09
IUPAC Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESCOc1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H19ClN4O3S/c1-33-21-10-2-17(3-11-21)15-29-25-23(14-27)24(18-4-6-19(26)7-5-18)16-30(25)20-8-12-22(13-9-20)34(28,31)32/h2-13,15-16H,1H3,(H2,28,31,32)/b29-15+
InChIKeyMRJABSSYPXPUJQ-WKULSOCRSA-N
XLogP5.08
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162647540
4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162650721
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162657354
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrrole-3-carbonitrile
CID 13974295
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
4-[2-(4-Chlorophenyl)-4-(4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
CID 22997719
4-[2-(4-Chlorophenyl)-4-(4-methoxyphenyl)pyrrol-1-yl]benzenesulfonamide
CID 59981673
1-(Benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227652
N-[4-chloro-3-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-4-methylbenzenesulfonamide;ethane
CID 144646981
(E)-2-((4-chlorobenzylidene)amino)-1-(4-methoxybenzyl)-4-phenyl-1H-pyrrole-3-carbonitrile
CID 3661800

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide (CID 162654294) is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide is COc1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is MRJABSSYPXPUJQ-WKULSOCRSA-N. The full InChI is InChI=1S/C25H19ClN4O3S/c1-33-21-10-2-17(3-11-21)15-29-25-23(14-27)24(18-4-6-19(26)7-5-18)16-30(25)20-8-12-22(13-9-20)34(28,31)32/h2-13,15-16H,1H3,(H2,28,31,32)/b29-15+.
What are the key properties of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 490.97 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162654294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).