ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C30H30N4O6S — CID 6151506

IUPACethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)c3cccc(S(=O)(=O)Nc4ccc(OC)cc4)c3)c2C)cc1
InChIInChI=1S/C30H30N4O6S/c1-5-40-30(36)22-9-13-26(14-10-22)34-20(2)17-24(21(34)3)19-31-32-29(35)23-7-6-8-28(18-23)41(37,38)33-25-11-15-27(39-4)16-12-25/h6-19,33H,5H2,1-4H3,(H,32,35)/b31-19-
InChIKeyYDVMAPAIPQGARN-DXJNIWACSA-N
MW574.66 g/mol
LogP4.84
Rot. Bonds10

About ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 6151506) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID6151506
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC Nameethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)c3cccc(S(=O)(=O)Nc4ccc(OC)cc4)c3)c2C)cc1
InChIInChI=1S/C30H30N4O6S/c1-5-40-30(36)22-9-13-26(14-10-22)34-20(2)17-24(21(34)3)19-31-32-29(35)23-7-6-8-28(18-23)41(37,38)33-25-11-15-27(39-4)16-12-25/h6-19,33H,5H2,1-4H3,(H,32,35)/b31-19-
InChIKeyYDVMAPAIPQGARN-DXJNIWACSA-N
XLogP4.84
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2434148
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 6904566
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
ethyl 4-[2,5-dimethyl-3-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
CID 9026025
3-[(4-methoxyphenyl)sulfamoyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 8972293
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[(4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2361346
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
ethyl 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 67549756
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 6151506) is ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)c3cccc(S(=O)(=O)Nc4ccc(OC)cc4)c3)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is YDVMAPAIPQGARN-DXJNIWACSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-5-40-30(36)22-9-13-26(14-10-22)34-20(2)17-24(21(34)3)19-31-32-29(35)23-7-6-8-28(18-23)41(37,38)33-25-11-15-27(39-4)16-12-25/h6-19,33H,5H2,1-4H3,(H,32,35)/b31-19-.
What are the key properties of ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 574.66 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 6151506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).