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

C23H29ClN2O2S — CID 71746992

IUPAC5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2cc(Cl)ccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H29ClN2O2S/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
InChIKeyAVJAWEPQDRJOGV-UHFFFAOYSA-N
MW433.02 g/mol
LogP6.61
Rot. Bonds5

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

5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (PubChem CID 71746992) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
PubChem CID71746992
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2cc(Cl)ccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H29ClN2O2S/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
InChIKeyAVJAWEPQDRJOGV-UHFFFAOYSA-N
XLogP6.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (CID 71746992) is 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is Cc1nc2cc(Cl)ccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The InChIKey is AVJAWEPQDRJOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/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-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole has a molecular weight of 433.02 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 71746992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).