[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate

C18H16F2N2O4S — CID 16610081

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H16F2N2O4S/c1-11-7-8-12(27(2,24)25)9-13(11)17(23)26-10-16-21-14-5-3-4-6-15(14)22(16)18(19)20/h3-9,18H,10H2,1-2H3
InChIKeyYZEFBUNODZAGMN-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.50
Rot. Bonds5

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 16610081) has the molecular formula C18H16F2N2O4S and a molecular weight of 394.40 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID16610081
Molecular FormulaC18H16F2N2O4S
Molecular Weight394.40 g/mol
Exact Mass394.08
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H16F2N2O4S/c1-11-7-8-12(27(2,24)25)9-13(11)17(23)26-10-16-21-14-5-3-4-6-15(14)22(16)18(19)20/h3-9,18H,10H2,1-2H3
InChIKeyYZEFBUNODZAGMN-UHFFFAOYSA-N
XLogP3.50
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate (CID 16610081) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nc2ccccc2n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is YZEFBUNODZAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4S/c1-11-7-8-12(27(2,24)25)9-13(11)17(23)26-10-16-21-14-5-3-4-6-15(14)22(16)18(19)20/h3-9,18H,10H2,1-2H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 394.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 16610081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).