2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole

C21H28N4O3S — CID 23659708

IUPAC2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCc1cnn(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)c1
InChIInChI=1S/C21H28N4O3S/c1-15-12-22-25(13-15)29(26,27)17-5-6-19-18(11-17)23-20(21(2,3)4)24(19)14-16-7-9-28-10-8-16/h5-6,11-13,16H,7-10,14H2,1-4H3
InChIKeyDQIPPKMMGGPIFN-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.50
Rot. Bonds4

About 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole

2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 23659708) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID23659708
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCc1cnn(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)c1
InChIInChI=1S/C21H28N4O3S/c1-15-12-22-25(13-15)29(26,27)17-5-6-19-18(11-17)23-20(21(2,3)4)24(19)14-16-7-9-28-10-8-16/h5-6,11-13,16H,7-10,14H2,1-4H3
InChIKeyDQIPPKMMGGPIFN-UHFFFAOYSA-N
XLogP3.50
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
CID 23659908
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
CID 160816801
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide
CID 161316992
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride
CID 159072158
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
N-ethyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide
CID 23660487
2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661174
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid
CID 162060141
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
CID 58010533

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole (CID 23659708) is 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole is Cc1cnn(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)c1.
What is the InChIKey of 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is DQIPPKMMGGPIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15-12-22-25(13-15)29(26,27)17-5-6-19-18(11-17)23-20(21(2,3)4)24(19)14-16-7-9-28-10-8-16/h5-6,11-13,16H,7-10,14H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 416.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 23659708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).