1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide

C21H28N4O3S — CID 40718282

IUPAC1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN[C@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H28N4O3S/c1-6-25-19-12-11-16(29(26,27)24(3)4)13-18(19)23-21(25)14-22-15(2)17-9-7-8-10-20(17)28-5/h7-13,15,22H,6,14H2,1-5H3/t15-/m1/s1
InChIKeyVUQAVQMTTOEKSB-OAHLLOKOSA-N
MW416.55 g/mol
LogP3.17
Rot. Bonds8

About 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide

1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 40718282) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID40718282
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN[C@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H28N4O3S/c1-6-25-19-12-11-16(29(26,27)24(3)4)13-18(19)23-21(25)14-22-15(2)17-9-7-8-10-20(17)28-5/h7-13,15,22H,6,14H2,1-5H3/t15-/m1/s1
InChIKeyVUQAVQMTTOEKSB-OAHLLOKOSA-N
XLogP3.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 18191536
2-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112804495
N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
CID 112801808
1-(2,5-dimethoxyphenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]ethanamine
CID 51087630
2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112771054
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
CID 24684554
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16610611
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112812810
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate
CID 95785815
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 43034386
2-[(2,6-dichlorophenoxy)methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 24684736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide (CID 40718282) is 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CN[C@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is VUQAVQMTTOEKSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-6-25-19-12-11-16(29(26,27)24(3)4)13-18(19)23-21(25)14-22-15(2)17-9-7-8-10-20(17)28-5/h7-13,15,22H,6,14H2,1-5H3/t15-/m1/s1.
What are the key properties of 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 416.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 40718282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).