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

C23H29BrN2O2S — CID 71746991

IUPAC6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2ccc(Br)cc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H29BrN2O2S/c1-13(2)17-10-19(14(3)4)23(20(11-17)15(5)6)29(27,28)26-16(7)25-21-9-8-18(24)12-22(21)26/h8-15H,1-7H3
InChIKeyNZBCOWWENCBXGS-UHFFFAOYSA-N
MW477.47 g/mol
LogP6.71
Rot. Bonds5

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

6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (PubChem CID 71746991) has the molecular formula C23H29BrN2O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
PubChem CID71746991
Molecular FormulaC23H29BrN2O2S
Molecular Weight477.47 g/mol
Exact Mass476.11
IUPAC Name6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2ccc(Br)cc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H29BrN2O2S/c1-13(2)17-10-19(14(3)4)23(20(11-17)15(5)6)29(27,28)26-16(7)25-21-9-8-18(24)12-22(21)26/h8-15H,1-7H3
InChIKeyNZBCOWWENCBXGS-UHFFFAOYSA-N
XLogP6.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
1-(Mesitylsulfonyl)-1H-benzimidazole
CID 576712
1-(4-Bromobenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole
CID 15990863
1-(4-Bromobenzenesulfonyl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1H-1,3-benzodiazole
CID 16034349
1-[(4-Ethylphenyl)sulfonyl]-2-methyl-1H-benzimidazole
CID 804703
2,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-benzoimidazole
CID 1160276
2-Benzyl-1-(4-bromophenyl)sulfonylbenzimidazole
CID 2920982
1-[2,4,6-Tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 1041510
1-(4-Bromophenyl)sulfonyl-2-methylbenzimidazole
CID 1232682
2-methyl-1-[(2,4,6-triisopropylphenyl)sulfonyl]-1H-benzimidazole
CID 1078969
5-Chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 71746992
6-Bromo-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 71746994

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (CID 71746991) is 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is Cc1nc2ccc(Br)cc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The InChIKey is NZBCOWWENCBXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2S/c1-13(2)17-10-19(14(3)4)23(20(11-17)15(5)6)29(27,28)26-16(7)25-21-9-8-18(24)12-22(21)26/h8-15H,1-7H3.
What are the key properties of 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole has a molecular weight of 477.47 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 71746991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).