2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol

C21H34N4O3S — CID 46852212

IUPAC2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21
InChIInChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
InChIKeyOAYGNQGEUIFBFA-UHFFFAOYSA-N
MW422.60 g/mol
LogP1.64
Rot. Bonds8

About 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol

2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol (PubChem CID 46852212) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol
PubChem CID46852212
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21
InChIInChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
InChIKeyOAYGNQGEUIFBFA-UHFFFAOYSA-N
XLogP1.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol?
The IUPAC name of 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol (CID 46852212) is 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol is CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21.
What is the InChIKey of 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol?
The InChIKey is OAYGNQGEUIFBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3.
What are the key properties of 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol?
2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol has a molecular weight of 422.60 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidin-1-yl]ethanol is sourced from PubChem (CID 46852212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).