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

C23H30N2O2S — CID 1078969

IUPAC2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2ccccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H30N2O2S/c1-14(2)18-12-19(15(3)4)23(20(13-18)16(5)6)28(26,27)25-17(7)24-21-10-8-9-11-22(21)25/h8-16H,1-7H3
InChIKeySMTYTAJQNLIFGM-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.95
Rot. Bonds5

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

2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (PubChem CID 1078969) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
PubChem CID1078969
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2ccccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H30N2O2S/c1-14(2)18-12-19(15(3)4)23(20(13-18)16(5)6)28(26,27)25-17(7)24-21-10-8-9-11-22(21)25/h8-16H,1-7H3
InChIKeySMTYTAJQNLIFGM-UHFFFAOYSA-N
XLogP5.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (CID 1078969) is 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is Cc1nc2ccccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The InChIKey is SMTYTAJQNLIFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-14(2)18-12-19(15(3)4)23(20(13-18)16(5)6)28(26,27)25-17(7)24-21-10-8-9-11-22(21)25/h8-16H,1-7H3.
What are the key properties of 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole has a molecular weight of 398.57 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 1078969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).