ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate

C29H27N5O6S — CID 146421969

IUPACethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H27N5O6S/c1-2-40-27(35)20-13-15-23(16-14-20)34-41(38,39)26-18-17-24(32-28(36)30-21-9-5-3-6-10-21)19-25(26)33-29(37)31-22-11-7-4-8-12-22/h3-19,34H,2H2,1H3,(H2,30,32,36)(H2,31,33,37)
InChIKeyTXSCPWYAUDVMLR-UHFFFAOYSA-N
MW573.63 g/mol
LogP5.95
Rot. Bonds9

About ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate

ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate (PubChem CID 146421969) has the molecular formula C29H27N5O6S and a molecular weight of 573.63 g/mol. Its IUPAC name is ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
PubChem CID146421969
Molecular FormulaC29H27N5O6S
Molecular Weight573.63 g/mol
Exact Mass573.17
IUPAC Nameethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H27N5O6S/c1-2-40-27(35)20-13-15-23(16-14-20)34-41(38,39)26-18-17-24(32-28(36)30-21-9-5-3-6-10-21)19-25(26)33-29(37)31-22-11-7-4-8-12-22/h3-19,34H,2H2,1H3,(H2,30,32,36)(H2,31,33,37)
InChIKeyTXSCPWYAUDVMLR-UHFFFAOYSA-N
XLogP5.95
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
CID 138617468
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[(2-benzoylphenyl)carbamoylamino]benzoate
CID 46859858
ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
CID 90419987
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783
ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 142738796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate (CID 146421969) is ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate?
The InChIKey is TXSCPWYAUDVMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O6S/c1-2-40-27(35)20-13-15-23(16-14-20)34-41(38,39)26-18-17-24(32-28(36)30-21-9-5-3-6-10-21)19-25(26)33-29(37)31-22-11-7-4-8-12-22/h3-19,34H,2H2,1H3,(H2,30,32,36)(H2,31,33,37).
What are the key properties of ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate?
ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate has a molecular weight of 573.63 g/mol, XLogP of 5.95, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 146421969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).