2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C23H32N4O2S — CID 52586748

IUPAC2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN(CC)Cc2ccccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H32N4O2S/c1-6-14-27-22-13-12-20(30(28,29)25(4)5)15-21(22)24-23(27)17-26(7-2)16-19-11-9-8-10-18(19)3/h8-13,15H,6-7,14,16-17H2,1-5H3
InChIKeyXMJNDZCBRUQDGO-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.03
Rot. Bonds9

About 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 52586748) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID52586748
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN(CC)Cc2ccccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H32N4O2S/c1-6-14-27-22-13-12-20(30(28,29)25(4)5)15-21(22)24-23(27)17-26(7-2)16-19-11-9-8-10-18(19)3/h8-13,15H,6-7,14,16-17H2,1-5H3
InChIKeyXMJNDZCBRUQDGO-UHFFFAOYSA-N
XLogP4.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-benzylanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 33163913
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 75450782
2-[(2-cyanophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39795045
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46818040
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
2-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 18191536
2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 78826478
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3-quinolin-2-ylpropanoate
CID 30025215

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 52586748) is 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CN(CC)Cc2ccccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is XMJNDZCBRUQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-6-14-27-22-13-12-20(30(28,29)25(4)5)15-21(22)24-23(27)17-26(7-2)16-19-11-9-8-10-18(19)3/h8-13,15H,6-7,14,16-17H2,1-5H3.
What are the key properties of 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 428.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 52586748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).