[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate

C20H23N3O6S2 — CID 30000662

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
SMILESCCn1c(COC(=O)c2ccc(S(C)(=O)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H23N3O6S2/c1-5-23-18-11-10-16(31(27,28)22(2)3)12-17(18)21-19(23)13-29-20(24)14-6-8-15(9-7-14)30(4,25)26/h6-12H,5,13H2,1-4H3
InChIKeySLJBRWKLVUNJQE-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.07
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate (PubChem CID 30000662) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
PubChem CID30000662
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
SMILESCCn1c(COC(=O)c2ccc(S(C)(=O)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H23N3O6S2/c1-5-23-18-11-10-16(31(27,28)22(2)3)12-17(18)21-19(23)13-29-20(24)14-6-8-15(9-7-14)30(4,25)26/h6-12H,5,13H2,1-4H3
InChIKeySLJBRWKLVUNJQE-UHFFFAOYSA-N
XLogP2.07
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16560292
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 27764250
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536998
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
CID 24684554
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 55356874
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(2,4-dichlorophenyl)acetate
CID 46813897
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 42894476

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate (CID 30000662) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate is CCn1c(COC(=O)c2ccc(S(C)(=O)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate?
The InChIKey is SLJBRWKLVUNJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-5-23-18-11-10-16(31(27,28)22(2)3)12-17(18)21-19(23)13-29-20(24)14-6-8-15(9-7-14)30(4,25)26/h6-12H,5,13H2,1-4H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate has a molecular weight of 465.55 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 30000662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).