3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide

C20H30N4O4S — CID 46851728

IUPAC3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC(C)(C)O
InChIInChI=1S/C20H30N4O4S/c1-19(2,3)9-17-22-15-8-13(6-7-16(15)24(17)12-20(4,5)26)29(27,28)14-10-23(11-14)18(21)25/h6-8,14,26H,9-12H2,1-5H3,(H2,21,25)
InChIKeyWWNNKDJOKYRJSV-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.93
Rot. Bonds5

About 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide

3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide (PubChem CID 46851728) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
PubChem CID46851728
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC(C)(C)O
InChIInChI=1S/C20H30N4O4S/c1-19(2,3)9-17-22-15-8-13(6-7-16(15)24(17)12-20(4,5)26)29(27,28)14-10-23(11-14)18(21)25/h6-8,14,26H,9-12H2,1-5H3,(H2,21,25)
InChIKeyWWNNKDJOKYRJSV-UHFFFAOYSA-N
XLogP1.93
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
CID 91434195
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
tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
CID 58513588
2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
CID 46851887
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486
[2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea
CID 71168441
2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 59192473
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole
CID 161447721
2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 45110371
N-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]cyclopropanecarboxamide
CID 144530598

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
The IUPAC name of 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide (CID 46851728) is 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide.
What is the SMILES notation for 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
The canonical SMILES for 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide is CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC(C)(C)O.
What is the InChIKey of 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
The InChIKey is WWNNKDJOKYRJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-19(2,3)9-17-22-15-8-13(6-7-16(15)24(17)12-20(4,5)26)29(27,28)14-10-23(11-14)18(21)25/h6-8,14,26H,9-12H2,1-5H3,(H2,21,25).
What are the key properties of 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 46851728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).