N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

C28H28N4O4S — CID 2434148

IUPACN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(C)n(-c4ccc(C)cc4)c3C)c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-19-8-12-25(13-9-19)32-20(2)16-23(21(32)3)18-29-30-28(33)22-6-5-7-27(17-22)37(34,35)31-24-10-14-26(36-4)15-11-24/h5-18,31H,1-4H3,(H,30,33)
InChIKeyIVTPLHTVXRVXJW-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.98
Rot. Bonds8

About N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 2434148) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID2434148
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(C)n(-c4ccc(C)cc4)c3C)c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-19-8-12-25(13-9-19)32-20(2)16-23(21(32)3)18-29-30-28(33)22-6-5-7-27(17-22)37(34,35)31-24-10-14-26(36-4)15-11-24/h5-18,31H,1-4H3,(H,30,33)
InChIKeyIVTPLHTVXRVXJW-UHFFFAOYSA-N
XLogP4.98
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 6904566
ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6151506
3-[(4-methoxyphenyl)sulfamoyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 8972293
N-[(4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2361346
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135852564
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 42991112
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 6904564
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061566

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 2434148) is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(C)n(-c4ccc(C)cc4)c3C)c2)cc1.
What is the InChIKey of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is IVTPLHTVXRVXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-19-8-12-25(13-9-19)32-20(2)16-23(21(32)3)18-29-30-28(33)22-6-5-7-27(17-22)37(34,35)31-24-10-14-26(36-4)15-11-24/h5-18,31H,1-4H3,(H,30,33).
What are the key properties of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2434148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).