1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole

C18H20N2O2S — CID 22200660

IUPAC1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
SMILESCCC(C)c1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C18H20N2O2S/c1-4-13(2)15-9-11-16(12-10-15)23(21,22)20-14(3)19-17-7-5-6-8-18(17)20/h5-13H,4H2,1-3H3
InChIKeyZFIXUVKVLAWXBD-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.10
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole

1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole (PubChem CID 22200660) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
PubChem CID22200660
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
SMILESCCC(C)c1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C18H20N2O2S/c1-4-13(2)15-9-11-16(12-10-15)23(21,22)20-14(3)19-17-7-5-6-8-18(17)20/h5-13H,4H2,1-3H3
InChIKeyZFIXUVKVLAWXBD-UHFFFAOYSA-N
XLogP4.10
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole?
The IUPAC name of 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole (CID 22200660) is 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole?
The canonical SMILES for 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole is CCC(C)c1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole?
The InChIKey is ZFIXUVKVLAWXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-4-13(2)15-9-11-16(12-10-15)23(21,22)20-14(3)19-17-7-5-6-8-18(17)20/h5-13H,4H2,1-3H3.
What are the key properties of 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole?
1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole has a molecular weight of 328.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole is sourced from PubChem (CID 22200660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).