1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide

C22H30N6O2S — CID 112801352

IUPAC1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
SMILESCCn1c(CN2CCN(Cc3ccncc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H30N6O2S/c1-4-28-21-6-5-19(31(29,30)25(2)3)15-20(21)24-22(28)17-27-13-11-26(12-14-27)16-18-7-9-23-10-8-18/h5-10,15H,4,11-14,16-17H2,1-3H3
InChIKeyFCBXWAIUYBWBHX-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.02
Rot. Bonds7

About 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide

1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide (PubChem CID 112801352) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
PubChem CID112801352
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
SMILESCCn1c(CN2CCN(Cc3ccncc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H30N6O2S/c1-4-28-21-6-5-19(31(29,30)25(2)3)15-20(21)24-22(28)17-27-13-11-26(12-14-27)16-18-7-9-23-10-8-18/h5-10,15H,4,11-14,16-17H2,1-3H3
InChIKeyFCBXWAIUYBWBHX-UHFFFAOYSA-N
XLogP2.02
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(diethylsulfamoyl)piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16597923
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 30635465
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 34450108
N-(1-benzylpiperidin-4-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 24559496
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372
1-ethyl-N,N-dimethyl-2-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 56574630
N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 34925412
1-ethyl-N,N-dimethyl-2-[(5-sulfamoyl-2,3-dihydroindol-1-yl)methyl]benzimidazole-5-sulfonamide
CID 34913173
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875935
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
1-ethyl-N,N-dimethyl-2-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]benzimidazole-5-sulfonamide
CID 31475449
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-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide (CID 112801352) is 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide is CCn1c(CN2CCN(Cc3ccncc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
The InChIKey is FCBXWAIUYBWBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-4-28-21-6-5-19(31(29,30)25(2)3)15-20(21)24-22(28)17-27-13-11-26(12-14-27)16-18-7-9-23-10-8-18/h5-10,15H,4,11-14,16-17H2,1-3H3.
What are the key properties of 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide has a molecular weight of 442.59 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 112801352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).