3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid

C20H30N4O4S — CID 91434195

IUPAC3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(=O)O)C3)ccc21
InChIInChI=1S/C20H30N4O4S/c1-20(2,3)11-18-21-16-10-14(6-7-17(16)24(18)9-8-22(4)5)29(27,28)15-12-23(13-15)19(25)26/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,25,26)
InChIKeyUEYMKOWSMXDMKU-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.32
Rot. Bonds6

About 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid

3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid (PubChem CID 91434195) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
PubChem CID91434195
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(=O)O)C3)ccc21
InChIInChI=1S/C20H30N4O4S/c1-20(2,3)11-18-21-16-10-14(6-7-17(16)24(18)9-8-22(4)5)29(27,28)15-12-23(13-15)19(25)26/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,25,26)
InChIKeyUEYMKOWSMXDMKU-UHFFFAOYSA-N
XLogP2.32
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
CID 58513588
2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate
CID 160684475
3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
CID 46851728
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
CID 46851887
tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 58513593
2-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]acetic acid
CID 82333901
2-[1-[2-(dimethylamino)ethyl]-2-propylbenzimidazol-5-yl]acetic acid
CID 82142230
[1-[2-(dimethylamino)ethyl]-5-methylbenzimidazol-2-yl]methanol
CID 82333285
[5-bromo-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methanol
CID 82332822
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid?
The IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid (CID 91434195) is 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid is CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(=O)O)C3)ccc21.
What is the InChIKey of 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid?
The InChIKey is UEYMKOWSMXDMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-20(2,3)11-18-21-16-10-14(6-7-17(16)24(18)9-8-22(4)5)29(27,28)15-12-23(13-15)19(25)26/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,25,26).
What are the key properties of 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid?
3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid has a molecular weight of 422.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid is sourced from PubChem (CID 91434195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).