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

C24H16ClN5O4S — CID 162649062

IUPAC4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN5O4S/c25-18-6-4-17(5-7-18)23-15-29(19-8-10-21(11-9-19)35(27,33)34)24(22(23)13-26)28-14-16-2-1-3-20(12-16)30(31)32/h1-12,14-15H,(H2,27,33,34)/b28-14+
InChIKeyVMRWAGSMOLQNQI-CCVNUDIWSA-N
MW505.94 g/mol
LogP4.98
Rot. Bonds6

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

4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide (PubChem CID 162649062) has the molecular formula C24H16ClN5O4S and a molecular weight of 505.94 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
PubChem CID162649062
Molecular FormulaC24H16ClN5O4S
Molecular Weight505.94 g/mol
Exact Mass505.06
IUPAC Name4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN5O4S/c25-18-6-4-17(5-7-18)23-15-29(19-8-10-21(11-9-19)35(27,33)34)24(22(23)13-26)28-14-16-2-1-3-20(12-16)30(31)32/h1-12,14-15H,(H2,27,33,34)/b28-14+
InChIKeyVMRWAGSMOLQNQI-CCVNUDIWSA-N
XLogP4.98
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162644953
4-[2-Amino-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162652887
4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162655861
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-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 11845921
4-[4-(4-Chlorophenyl)-3-cyano-2-[(4-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 172044969
4-[4-(4-Chlorophenyl)-3-cyano-2-[(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 172045229
4-[2-(Benzylideneamino)-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 172045804
ethyl N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 172046997
4-[4-(4-Chlorophenyl)-3-cyano-2-[[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 172047128
1-Butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile
CID 3770225

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide (CID 162649062) is 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide is N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is VMRWAGSMOLQNQI-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H16ClN5O4S/c25-18-6-4-17(5-7-18)23-15-29(19-8-10-21(11-9-19)35(27,33)34)24(22(23)13-26)28-14-16-2-1-3-20(12-16)30(31)32/h1-12,14-15H,(H2,27,33,34)/b28-14+.
What are the key properties of 4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 505.94 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 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)-(3-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162649062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).