diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate

C30H29N3O8S2 — CID 139200767

IUPACdiethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)n2c3ccccc3c(S(=O)(=O)c3ccc(C)cc3)c2n1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29N3O8S2/c1-5-40-29(34)25-26(30(35)41-6-2)33(31-43(38,39)22-17-13-20(4)14-18-22)28-27(23-9-7-8-10-24(23)32(25)28)42(36,37)21-15-11-19(3)12-16-21/h7-18,31H,5-6H2,1-4H3
InChIKeyAGPMFRCDULVKSI-UHFFFAOYSA-N
MW623.71 g/mol
LogP4.63
Rot. Bonds9

About diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate

diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate (PubChem CID 139200767) has the molecular formula C30H29N3O8S2 and a molecular weight of 623.71 g/mol. Its IUPAC name is diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate
PubChem CID139200767
Molecular FormulaC30H29N3O8S2
Molecular Weight623.71 g/mol
Exact Mass623.14
IUPAC Namediethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)n2c3ccccc3c(S(=O)(=O)c3ccc(C)cc3)c2n1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29N3O8S2/c1-5-40-29(34)25-26(30(35)41-6-2)33(31-43(38,39)22-17-13-20(4)14-18-22)28-27(23-9-7-8-10-24(23)32(25)28)42(36,37)21-15-11-19(3)12-16-21/h7-18,31H,5-6H2,1-4H3
InChIKeyAGPMFRCDULVKSI-UHFFFAOYSA-N
XLogP4.63
TPSA142.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate
CID 44603089
ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate
CID 3652710
ethyl 9-methyl-4-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate
CID 166175368
ethyl 2-amino-4-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
CID 25045668
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
6-(2-methoxyphenyl)-7-methyl-5-(4-methylphenyl)sulfonylindolo[1,2-a]quinoline
CID 162409826
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
CID 15329045
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate?
The IUPAC name of diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate (CID 139200767) is diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)n2c3ccccc3c(S(=O)(=O)c3ccc(C)cc3)c2n1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate?
The InChIKey is AGPMFRCDULVKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O8S2/c1-5-40-29(34)25-26(30(35)41-6-2)33(31-43(38,39)22-17-13-20(4)14-18-22)28-27(23-9-7-8-10-24(23)32(25)28)42(36,37)21-15-11-19(3)12-16-21/h7-18,31H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate?
diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate has a molecular weight of 623.71 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate is sourced from PubChem (CID 139200767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).