4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide

C24H17ClN4O2S — CID 162655861

IUPAC4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIInChI=1S/C24H17ClN4O2S/c25-19-8-6-18(7-9-19)23-16-29(20-10-12-21(13-11-20)32(27,30)31)24(22(23)14-26)28-15-17-4-2-1-3-5-17/h1-13,15-16H,(H2,27,30,31)/b28-15+
InChIKeyCIYJHRJCOLSVOC-RWPZCVJISA-N
MW460.95 g/mol
LogP5.07
Rot. Bonds5

About 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide

4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide (PubChem CID 162655861) has the molecular formula C24H17ClN4O2S and a molecular weight of 460.95 g/mol. Its IUPAC name is 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
PubChem CID162655861
Molecular FormulaC24H17ClN4O2S
Molecular Weight460.95 g/mol
Exact Mass460.08
IUPAC Name4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIInChI=1S/C24H17ClN4O2S/c25-19-8-6-18(7-9-19)23-16-29(20-10-12-21(13-11-20)32(27,30)31)24(22(23)14-26)28-15-17-4-2-1-3-5-17/h1-13,15-16H,(H2,27,30,31)/b28-15+
InChIKeyCIYJHRJCOLSVOC-RWPZCVJISA-N
XLogP5.07
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 118716504
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea
CID 118716498
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162644953
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162649062
N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]acetamide
CID 162650316
4-[2-Amino-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162652887
4-[3-Amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162653136
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162657354
4-[4-Chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162659694
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 162674050
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162676050
4-(2-amino-3-cyano-4-phenylpyrrol-1-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 52946918

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide (CID 162655861) is 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide is N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1.
What is the InChIKey of 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
The InChIKey is CIYJHRJCOLSVOC-RWPZCVJISA-N. The full InChI is InChI=1S/C24H17ClN4O2S/c25-19-8-6-18(7-9-19)23-16-29(20-10-12-21(13-11-20)32(27,30)31)24(22(23)14-26)28-15-17-4-2-1-3-5-17/h1-13,15-16H,(H2,27,30,31)/b28-15+.
What are the key properties of 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide has a molecular weight of 460.95 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162655861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).