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

C23H29BrN2O2S — CID 118728112

IUPAC5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2cc(Br)ccc2n1S(=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)25-21-12-18(24)8-9-22(21)26/h8-15H,1-7H3
InChIKeyXNAVCDKJVVOFEH-UHFFFAOYSA-N
MW477.47 g/mol
LogP6.71
Rot. Bonds5

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

5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (PubChem CID 118728112) has the molecular formula C23H29BrN2O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
PubChem CID118728112
Molecular FormulaC23H29BrN2O2S
Molecular Weight477.47 g/mol
Exact Mass476.11
IUPAC Name5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2cc(Br)ccc2n1S(=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)25-21-12-18(24)8-9-22(21)26/h8-15H,1-7H3
InChIKeyXNAVCDKJVVOFEH-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (CID 118728112) is 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is Cc1nc2cc(Br)ccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The InChIKey is XNAVCDKJVVOFEH-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)25-21-12-18(24)8-9-22(21)26/h8-15H,1-7H3.
What are the key properties of 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
5-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 5-bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 118728112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).