2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C21H26F2N4O3S — CID 27218097

IUPAC2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H26F2N4O3S/c1-5-27-19-11-10-17(31(28,29)25(2)3)12-18(19)24-20(27)14-26(4)13-15-6-8-16(9-7-15)30-21(22)23/h6-12,21H,5,13-14H2,1-4H3
InChIKeyRJWXUWMICUSEOC-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.54
Rot. Bonds9

About 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 27218097) has the molecular formula C21H26F2N4O3S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID27218097
Molecular FormulaC21H26F2N4O3S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H26F2N4O3S/c1-5-27-19-11-10-17(31(28,29)25(2)3)12-18(19)24-20(27)14-26(4)13-15-6-8-16(9-7-15)30-21(22)23/h6-12,21H,5,13-14H2,1-4H3
InChIKeyRJWXUWMICUSEOC-UHFFFAOYSA-N
XLogP3.54
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide
CID 56509386
2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 26570647
2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 55445603
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine
CID 24507597
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 26096915
2-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112804495
2-[(2,6-dichlorophenoxy)methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 24684736
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 112801352
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
N-benzyl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-phenylpropanamide
CID 29358517

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 27218097) is 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is RJWXUWMICUSEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3S/c1-5-27-19-11-10-17(31(28,29)25(2)3)12-18(19)24-20(27)14-26(4)13-15-6-8-16(9-7-15)30-21(22)23/h6-12,21H,5,13-14H2,1-4H3.
What are the key properties of 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 452.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 27218097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).