4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide

C22H16N4O2S2 — CID 11845922

IUPAC4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccs1
InChIInChI=1S/C22H16N4O2S2/c23-13-20-21(16-5-2-1-3-6-16)15-26(22(20)25-14-18-7-4-12-29-18)17-8-10-19(11-9-17)30(24,27)28/h1-12,14-15H,(H2,24,27,28)/b25-14+
InChIKeyFWIZJXSLJVQETL-AFUMVMLFSA-N
MW432.53 g/mol
LogP4.48
Rot. Bonds5

About 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide

4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide (PubChem CID 11845922) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide
PubChem CID11845922
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccs1
InChIInChI=1S/C22H16N4O2S2/c23-13-20-21(16-5-2-1-3-6-16)15-26(22(20)25-14-18-7-4-12-29-18)17-8-10-19(11-9-17)30(24,27)28/h1-12,14-15H,(H2,24,27,28)/b25-14+
InChIKeyFWIZJXSLJVQETL-AFUMVMLFSA-N
XLogP4.48
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.48
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-(thiophen-2-ylmethylideneamino)benzenesulfonamide
CID 710286
1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 118716502
4-(2-cyanophenyl)benzenesulfonamide
CID 102354115
4-[5-amino-4-cyano-1-(4-methylphenyl)pyrrol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 25216395
4-(4-azido-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzenesulfonamide
CID 11632532
2-amino-4-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylic acid
CID 162654790
4-[4-(difluoromethyl)-2-phenylpyrrol-1-yl]benzenesulfonamide
CID 141086948
4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2312394
4-[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 19085974
4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162670037
(E)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylmethanimine
CID 139076781
N-(2-diphenylphosphanylphenyl)-1-thiophen-2-ylmethanimine
CID 102246105

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide (CID 11845922) is 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide is N#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccs1.
What is the InChIKey of 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is FWIZJXSLJVQETL-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c23-13-20-21(16-5-2-1-3-6-16)15-26(22(20)25-14-18-7-4-12-29-18)17-8-10-19(11-9-17)30(24,27)28/h1-12,14-15H,(H2,24,27,28)/b25-14+.
What are the key properties of 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide?
4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 432.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11845922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).