methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate

C21H22N2O4S — CID 2810309

IUPACmethyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)n1C
InChIInChI=1S/C21H22N2O4S/c1-22-19(21(24)27-2)13-14-20(22)28(25,26)23(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3
InChIKeyHQMKZRXKVXKRGW-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.20
Rot. Bonds7

About methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate

methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 2810309) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID2810309
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)n1C
InChIInChI=1S/C21H22N2O4S/c1-22-19(21(24)27-2)13-14-20(22)28(25,26)23(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3
InChIKeyHQMKZRXKVXKRGW-UHFFFAOYSA-N
XLogP3.20
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 2810309) is methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)n1C.
What is the InChIKey of methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is HQMKZRXKVXKRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-22-19(21(24)27-2)13-14-20(22)28(25,26)23(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2810309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).