5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole

C22H27BrN2O2S — CID 118728111

IUPAC5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3cc(Br)ccc32)c(C(C)C)c1
InChIInChI=1S/C22H27BrN2O2S/c1-13(2)16-9-18(14(3)4)22(19(10-16)15(5)6)28(26,27)25-12-24-20-11-17(23)7-8-21(20)25/h7-15H,1-6H3
InChIKeyBXURLQNCCMNTJM-UHFFFAOYSA-N
MW463.44 g/mol
LogP6.41
Rot. Bonds5

About 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole

5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (PubChem CID 118728111) has the molecular formula C22H27BrN2O2S and a molecular weight of 463.44 g/mol. Its IUPAC name is 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
PubChem CID118728111
Molecular FormulaC22H27BrN2O2S
Molecular Weight463.44 g/mol
Exact Mass462.10
IUPAC Name5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3cc(Br)ccc32)c(C(C)C)c1
InChIInChI=1S/C22H27BrN2O2S/c1-13(2)16-9-18(14(3)4)22(19(10-16)15(5)6)28(26,27)25-12-24-20-11-17(23)7-8-21(20)25/h7-15H,1-6H3
InChIKeyBXURLQNCCMNTJM-UHFFFAOYSA-N
XLogP6.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Mesitylsulfonyl)-1H-benzimidazole
CID 576712
1-(Toluene-4-sulfonyl)-1H-benzoimidazole
CID 746711
1-(2,4-Dimethyl-benzenesulfonyl)-1H-benzoimidazole
CID 712653
1-[(4-tert-butylphenyl)sulfonyl]-1H-benzimidazole
CID 22200835
1-[2,4,6-Tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 1041510
1-[(2,3,5,6-tetramethylphenyl)sulfonyl]-1H-benzimidazole
CID 22200842
2-methyl-1-[(2,4,6-triisopropylphenyl)sulfonyl]-1H-benzimidazole
CID 1078969
6-Bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 71746991
6-Bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 71746994
1-(4-Propan-2-ylphenyl)sulfonyl-2-benzimidazolamine
CID 45253889
1-(4-Bromophenyl)sulfonylbenzimidazole
CID 746464
1-[4-(2-Methylpropyl)phenyl]sulfonylbenzimidazole
CID 2193507

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (CID 118728111) is 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3cc(Br)ccc32)c(C(C)C)c1.
What is the InChIKey of 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The InChIKey is BXURLQNCCMNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2S/c1-13(2)16-9-18(14(3)4)22(19(10-16)15(5)6)28(26,27)25-12-24-20-11-17(23)7-8-21(20)25/h7-15H,1-6H3.
What are the key properties of 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole has a molecular weight of 463.44 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 118728111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).