1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one

C21H24N4O3S — CID 11154163

IUPAC1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(S(C)(=O)=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H24N4O3S/c1-15(2)12-13-23-17-9-5-4-8-16(17)22-20(23)14-24-18-10-6-7-11-19(18)25(21(24)26)29(3,27)28/h4-11,15H,12-14H2,1-3H3
InChIKeyNQIBDRHHROPOPA-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.05
Rot. Bonds6

About 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one

1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one (PubChem CID 11154163) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one
PubChem CID11154163
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(S(C)(=O)=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H24N4O3S/c1-15(2)12-13-23-17-9-5-4-8-16(17)22-20(23)14-24-18-10-6-7-11-19(18)25(21(24)26)29(3,27)28/h4-11,15H,12-14H2,1-3H3
InChIKeyNQIBDRHHROPOPA-UHFFFAOYSA-N
XLogP3.05
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one?
The IUPAC name of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one (CID 11154163) is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one.
What is the SMILES notation for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one?
The canonical SMILES for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(S(C)(=O)=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one?
The InChIKey is NQIBDRHHROPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15(2)12-13-23-17-9-5-4-8-16(17)22-20(23)14-24-18-10-6-7-11-19(18)25(21(24)26)29(3,27)28/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one?
1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one has a molecular weight of 412.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-methylsulfonylbenzimidazol-2-one is sourced from PubChem (CID 11154163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).