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

C26H22ClN5O2S — CID 162676050

IUPAC4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESCN(C)c1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22ClN5O2S/c1-31(2)21-9-3-18(4-10-21)16-30-26-24(15-28)25(19-5-7-20(27)8-6-19)17-32(26)22-11-13-23(14-12-22)35(29,33)34/h3-14,16-17H,1-2H3,(H2,29,33,34)/b30-16+
InChIKeyBDHGVECRVCWGHB-OKCVXOCRSA-N
MW504.02 g/mol
LogP5.13
Rot. Bonds6

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

4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide (PubChem CID 162676050) has the molecular formula C26H22ClN5O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide
PubChem CID162676050
Molecular FormulaC26H22ClN5O2S
Molecular Weight504.02 g/mol
Exact Mass503.12
IUPAC Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESCN(C)c1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22ClN5O2S/c1-31(2)21-9-3-18(4-10-21)16-30-26-24(15-28)25(19-5-7-20(27)8-6-19)17-32(26)22-11-13-23(14-12-22)35(29,33)34/h3-14,16-17H,1-2H3,(H2,29,33,34)/b30-16+
InChIKeyBDHGVECRVCWGHB-OKCVXOCRSA-N
XLogP5.13
TPSA104.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.02
LogP ≤ 55.13
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

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-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162655861
4-[5-(4-Chlorophenyl)-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162672716
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 162674050
1H-Pyrrole-3-carbonitrile, 2-amino-4-(4-chlorophenyl)-1-(4-methylphenyl)-
CID 381120
4-(2-amino-3-cyano-4-phenylpyrrol-1-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 52946918
2-Chloro-N-[3-(4-{[(4-cyano-phenyl)-methyl-amino]-methyl}-phenyl)-pyrazin-2-yl]-benzenesulfonamide
CID 11960451

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide (CID 162676050) is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide is CN(C)c1ccc(/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-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is BDHGVECRVCWGHB-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H22ClN5O2S/c1-31(2)21-9-3-18(4-10-21)16-30-26-24(15-28)25(19-5-7-20(27)8-6-19)17-32(26)22-11-13-23(14-12-22)35(29,33)34/h3-14,16-17H,1-2H3,(H2,29,33,34)/b30-16+.
What are the key properties of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 504.02 g/mol, XLogP of 5.13, 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-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162676050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).