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

C24H17N5O4S — CID 11845738

IUPAC4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17N5O4S/c25-14-22-23(18-4-2-1-3-5-18)16-28(19-10-12-21(13-11-19)34(26,32)33)24(22)27-15-17-6-8-20(9-7-17)29(30)31/h1-13,15-16H,(H2,26,32,33)/b27-15+
InChIKeyGUXJJVXTVMQMHY-JFLMPSFJSA-N
MW471.50 g/mol
LogP4.32
Rot. Bonds6

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

4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide (PubChem CID 11845738) has the molecular formula C24H17N5O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide
PubChem CID11845738
Molecular FormulaC24H17N5O4S
Molecular Weight471.50 g/mol
Exact Mass471.10
IUPAC Name4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17N5O4S/c25-14-22-23(18-4-2-1-3-5-18)16-28(19-10-12-21(13-11-19)34(26,32)33)24(22)27-15-17-6-8-20(9-7-17)29(30)31/h1-13,15-16H,(H2,26,32,33)/b27-15+
InChIKeyGUXJJVXTVMQMHY-JFLMPSFJSA-N
XLogP4.32
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.32
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

1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea
CID 118716499
4-[2-(Benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 118716504
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
CID 118716505
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
4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162655861
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
[3-Cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea
CID 52949397
4-(2-Amino-3-cyano-4-phenylpyrrol-1-yl)benzenesulfonamide
CID 11522926
1-benzyl-2-[(E)-(4-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile
CID 172467258
4-{[(E)-(3-nitrophenyl)methylidene]amino}-N-(2-pyridinyl)benzenesulfonamide
CID 1041580

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide (CID 11845738) is 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide is N#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is GUXJJVXTVMQMHY-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H17N5O4S/c25-14-22-23(18-4-2-1-3-5-18)16-28(19-10-12-21(13-11-19)34(26,32)33)24(22)27-15-17-6-8-20(9-7-17)29(30)31/h1-13,15-16H,(H2,26,32,33)/b27-15+.
What are the key properties of 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 471.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).