ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate

C15H17N3O4S — CID 90419987

IUPACethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(N)c2N)cc1
InChIInChI=1S/C15H17N3O4S/c1-2-22-15(19)10-6-8-11(9-7-10)18-23(20,21)13-5-3-4-12(16)14(13)17/h3-9,18H,2,16-17H2,1H3
InChIKeyDNZGATYQLSAZPK-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.83
Rot. Bonds5

About ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate

ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate (PubChem CID 90419987) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
PubChem CID90419987
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Nameethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(N)c2N)cc1
InChIInChI=1S/C15H17N3O4S/c1-2-22-15(19)10-6-8-11(9-7-10)18-23(20,21)13-5-3-4-12(16)14(13)17/h3-9,18H,2,16-17H2,1H3
InChIKeyDNZGATYQLSAZPK-UHFFFAOYSA-N
XLogP1.83
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-aminophenyl)sulfonylamino]benzoate
CID 28590095
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
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CID 2236611
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate
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ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
CID 138617468
ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
CID 146421969
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 4-[(1-cyclopentyl-3-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 42282768
ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate (CID 90419987) is ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cccc(N)c2N)cc1.
What is the InChIKey of ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate?
The InChIKey is DNZGATYQLSAZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-2-22-15(19)10-6-8-11(9-7-10)18-23(20,21)13-5-3-4-12(16)14(13)17/h3-9,18H,2,16-17H2,1H3.
What are the key properties of ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate?
ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate has a molecular weight of 335.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 90419987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).