ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate

C23H23N3O7S2 — CID 138617468

IUPACethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3O7S2/c1-3-33-22(27)17-10-12-18(13-11-17)25-35(31,32)21-7-5-4-6-20(21)24-23(28)26-34(29,30)19-14-8-16(2)9-15-19/h4-15,25H,3H2,1-2H3,(H2,24,26,28)
InChIKeyLRVNTNRIFCMVJM-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.48
Rot. Bonds8

About ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate

ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate (PubChem CID 138617468) has the molecular formula C23H23N3O7S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
PubChem CID138617468
Molecular FormulaC23H23N3O7S2
Molecular Weight517.59 g/mol
Exact Mass517.10
IUPAC Nameethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3O7S2/c1-3-33-22(27)17-10-12-18(13-11-17)25-35(31,32)21-7-5-4-6-20(21)24-23(28)26-34(29,30)19-14-8-16(2)9-15-19/h4-15,25H,3H2,1-2H3,(H2,24,26,28)
InChIKeyLRVNTNRIFCMVJM-UHFFFAOYSA-N
XLogP3.48
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
1-[2-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 138617489
ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
CID 146421969
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate
CID 175695375
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
CID 90419987
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate (CID 138617468) is ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate?
The InChIKey is LRVNTNRIFCMVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S2/c1-3-33-22(27)17-10-12-18(13-11-17)25-35(31,32)21-7-5-4-6-20(21)24-23(28)26-34(29,30)19-14-8-16(2)9-15-19/h4-15,25H,3H2,1-2H3,(H2,24,26,28).
What are the key properties of ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate?
ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate has a molecular weight of 517.59 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 138617468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).