ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate

C21H20N2O4S — CID 2405740

IUPACethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-27-21(24)17-13-15-20(16-14-17)28(25,26)22-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,22H,2H2,1H3
InChIKeyJRPCQGACTAVCDH-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.89
Rot. Bonds7

About ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate

ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate (PubChem CID 2405740) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
PubChem CID2405740
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-27-21(24)17-13-15-20(16-14-17)28(25,26)22-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,22H,2H2,1H3
InChIKeyJRPCQGACTAVCDH-UHFFFAOYSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
[2-(N-ethylanilino)-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512714
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride
CID 119975673
ethyl benzoate;sulfuryl dichloride
CID 159512060
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
ethyl 4-[(2-amino-2-oxoethoxy)sulfamoyl]benzoate
CID 115992104
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate (CID 2405740) is ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NN(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate?
The InChIKey is JRPCQGACTAVCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-27-21(24)17-13-15-20(16-14-17)28(25,26)22-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,22H,2H2,1H3.
What are the key properties of ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate?
ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate is sourced from PubChem (CID 2405740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).