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

C22H28N2O2S — CID 1041510

IUPAC1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C22H28N2O2S/c1-14(2)17-11-18(15(3)4)22(19(12-17)16(5)6)27(25,26)24-13-23-20-9-7-8-10-21(20)24/h7-16H,1-6H3
InChIKeyAYXOZMQPSXGAPB-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.64
Rot. Bonds5

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

1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (PubChem CID 1041510) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
PubChem CID1041510
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C22H28N2O2S/c1-14(2)17-11-18(15(3)4)22(19(12-17)16(5)6)27(25,26)24-13-23-20-9-7-8-10-21(20)24/h7-16H,1-6H3
InChIKeyAYXOZMQPSXGAPB-UHFFFAOYSA-N
XLogP5.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole (CID 1041510) is 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3ccccc32)c(C(C)C)c1.
What is the InChIKey of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
The InChIKey is AYXOZMQPSXGAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-14(2)17-11-18(15(3)4)22(19(12-17)16(5)6)27(25,26)24-13-23-20-9-7-8-10-21(20)24/h7-16H,1-6H3.
What are the key properties of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole?
1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole has a molecular weight of 384.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 1041510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).