methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate

C22H28N4O4S — CID 25333479

IUPACmethyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCn2c(C)nc3ccccc32)c(C(=O)OC)c1
InChIInChI=1S/C22H28N4O4S/c1-5-25(6-2)31(28,29)17-11-12-19(18(15-17)22(27)30-4)23-13-14-26-16(3)24-20-9-7-8-10-21(20)26/h7-12,15,23H,5-6,13-14H2,1-4H3
InChIKeyJJBJPYPRWPBVDO-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.27
Rot. Bonds9

About methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate

methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate (PubChem CID 25333479) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate
PubChem CID25333479
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Namemethyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCn2c(C)nc3ccccc32)c(C(=O)OC)c1
InChIInChI=1S/C22H28N4O4S/c1-5-25(6-2)31(28,29)17-11-12-19(18(15-17)22(27)30-4)23-13-14-26-16(3)24-20-9-7-8-10-21(20)26/h7-12,15,23H,5-6,13-14H2,1-4H3
InChIKeyJJBJPYPRWPBVDO-UHFFFAOYSA-N
XLogP3.27
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(diethylsulfamoyl)-2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 26444084
2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
CID 78814690
(3R)-1-[4-(diethylsulfamoyl)phenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 40796147
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-(methylsulfamoyl)benzamide
CID 35800173
methyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 18166122
2-chloro-5-(2-methoxyethylsulfamoyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 31789852
5-(ethylsulfamoyl)-2-fluoro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 55913591
4-(2-methoxyethylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-nitrobenzamide
CID 24516350
methyl 6-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]pyridine-3-carboxylate
CID 33440660
4-(diethylsulfamoyl)-N-(1-propylbenzimidazol-2-yl)benzamide
CID 7408843
2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
CID 78782208
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate?
The IUPAC name of methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate (CID 25333479) is methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate?
The canonical SMILES for methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate is CCN(CC)S(=O)(=O)c1ccc(NCCn2c(C)nc3ccccc32)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate?
The InChIKey is JJBJPYPRWPBVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-5-25(6-2)31(28,29)17-11-12-19(18(15-17)22(27)30-4)23-13-14-26-16(3)24-20-9-7-8-10-21(20)26/h7-12,15,23H,5-6,13-14H2,1-4H3.
What are the key properties of methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate?
methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate has a molecular weight of 444.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate is sourced from PubChem (CID 25333479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).