[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate

C22H32N2O5S — CID 87607486

IUPAC[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
SMILESCC(C)C(=O)OS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C22H32N2O5S/c1-15(2)21(25)29-30(26,27)17-6-7-19-18(12-17)23-20(13-22(3,4)5)24(19)14-16-8-10-28-11-9-16/h6-7,12,15-16H,8-11,13-14H2,1-5H3
InChIKeyMGVZPDBCWRWFAR-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.94
Rot. Bonds6

About [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate

[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate (PubChem CID 87607486) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
PubChem CID87607486
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
SMILESCC(C)C(=O)OS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C22H32N2O5S/c1-15(2)21(25)29-30(26,27)17-6-7-19-18(12-17)23-20(13-22(3,4)5)24(19)14-16-8-10-28-11-9-16/h6-7,12,15-16H,8-11,13-14H2,1-5H3
InChIKeyMGVZPDBCWRWFAR-UHFFFAOYSA-N
XLogP3.94
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide
CID 58010534
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 59192473
1-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylcyclopropane-1-carboxamide
CID 143535020
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
2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol
CID 58513617
[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
CID 91398055
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate?
The IUPAC name of [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate (CID 87607486) is [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate.
What is the SMILES notation for [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate?
The canonical SMILES for [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate is CC(C)C(=O)OS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate?
The InChIKey is MGVZPDBCWRWFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-15(2)21(25)29-30(26,27)17-6-7-19-18(12-17)23-20(13-22(3,4)5)24(19)14-16-8-10-28-11-9-16/h6-7,12,15-16H,8-11,13-14H2,1-5H3.
What are the key properties of [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate?
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate has a molecular weight of 436.57 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate is sourced from PubChem (CID 87607486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).