ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate

C19H22N4O5S — CID 52975206

IUPACethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)C2CC(c3ccccc3)NN2)cc1
InChIInChI=1S/C19H22N4O5S/c1-2-28-19(25)14-8-10-15(11-9-14)29(26,27)23-22-18(24)17-12-16(20-21-17)13-6-4-3-5-7-13/h3-11,16-17,20-21,23H,2,12H2,1H3,(H,22,24)
InChIKeyZAUVYUSPWZVYEA-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.78
Rot. Bonds7

About ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate

ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate (PubChem CID 52975206) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate
PubChem CID52975206
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Nameethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)C2CC(c3ccccc3)NN2)cc1
InChIInChI=1S/C19H22N4O5S/c1-2-28-19(25)14-8-10-15(11-9-14)29(26,27)23-22-18(24)17-12-16(20-21-17)13-6-4-3-5-7-13/h3-11,16-17,20-21,23H,2,12H2,1H3,(H,22,24)
InChIKeyZAUVYUSPWZVYEA-UHFFFAOYSA-N
XLogP0.78
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[5-(4-fluorophenyl)pyrazolidine-3-carbonyl]amino]benzoate
CID 75085762
ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 133269048
ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate
CID 4248662
N-ethyl-5-phenylpyrazolidine-3-carboxamide
CID 73487890
ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965
N-[2-(dimethylamino)-2-oxoethyl]-5-phenylpyrazolidine-3-carboxamide
CID 78640428
N'-[2-(2,6-dimethylphenoxy)acetyl]-5-phenylpyrazolidine-3-carbohydrazide
CID 84865575
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 3-[[5-(4-ethoxyphenyl)pyrazolidine-3-carbonyl]amino]benzoate
CID 75234280
ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
CID 2405740
ethyl 4-[[(2-methylfuran-3-carbonyl)amino]sulfamoyl]benzoate
CID 8615778

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate (CID 52975206) is ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)C2CC(c3ccccc3)NN2)cc1.
What is the InChIKey of ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate?
The InChIKey is ZAUVYUSPWZVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-2-28-19(25)14-8-10-15(11-9-14)29(26,27)23-22-18(24)17-12-16(20-21-17)13-6-4-3-5-7-13/h3-11,16-17,20-21,23H,2,12H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate?
ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate has a molecular weight of 418.48 g/mol, XLogP of 0.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate is sourced from PubChem (CID 52975206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).