4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C20H20ClN3O2S — CID 25041426

IUPAC4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H20ClN3O2S/c1-13-4-5-17(21)11-20(13)23-12-16-10-14(2)24(15(16)3)18-6-8-19(9-7-18)27(22,25)26/h4-12H,1-3H3,(H2,22,25,26)/b23-12+
InChIKeyZVLGSTCCUFXAAI-FSJBWODESA-N
MW401.92 g/mol
LogP4.45
Rot. Bonds4

About 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 25041426) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID25041426
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H20ClN3O2S/c1-13-4-5-17(21)11-20(13)23-12-16-10-14(2)24(15(16)3)18-6-8-19(9-7-18)27(22,25)26/h4-12H,1-3H3,(H2,22,25,26)/b23-12+
InChIKeyZVLGSTCCUFXAAI-FSJBWODESA-N
XLogP4.45
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid
CID 25040269
4-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25043484
4-[3-[(3-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25039922
methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 25040336
4-[3-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 126234665
4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 135458560
1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methylphenyl)methanimine
CID 3108862
4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1319304
4-[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 2914219
4-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 126754935
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
N-(5-chloro-2-methylphenyl)-1-[4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl]methanimine
CID 3304747

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 25041426) is 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is ZVLGSTCCUFXAAI-FSJBWODESA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13-4-5-17(21)11-20(13)23-12-16-10-14(2)24(15(16)3)18-6-8-19(9-7-18)27(22,25)26/h4-12H,1-3H3,(H2,22,25,26)/b23-12+.
What are the key properties of 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 401.92 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 25041426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).