2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C21H25N3O4S — CID 112819009

IUPAC2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(COc2ccccc2C(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H25N3O4S/c1-5-12-24-19-11-10-16(29(26,27)23(3)4)13-18(19)22-21(24)14-28-20-9-7-6-8-17(20)15(2)25/h6-11,13H,5,12,14H2,1-4H3
InChIKeyMXRALCCMRZGAHO-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.48
Rot. Bonds8

About 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 112819009) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID112819009
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(COc2ccccc2C(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H25N3O4S/c1-5-12-24-19-11-10-16(29(26,27)23(3)4)13-18(19)22-21(24)14-28-20-9-7-6-8-17(20)15(2)25/h6-11,13H,5,12,14H2,1-4H3
InChIKeyMXRALCCMRZGAHO-UHFFFAOYSA-N
XLogP3.48
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-cyanophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39795045
2-[(2,4-difluorophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 25342079
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3-quinolin-2-ylpropanoate
CID 30025215
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 43028538
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
N-(2-acetylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250318
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 112819009) is 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(COc2ccccc2C(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is MXRALCCMRZGAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-5-12-24-19-11-10-16(29(26,27)23(3)4)13-18(19)22-21(24)14-28-20-9-7-6-8-17(20)15(2)25/h6-11,13H,5,12,14H2,1-4H3.
What are the key properties of 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 415.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 112819009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).