N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

C22H25F2N3O3S — CID 11385374

IUPACN-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25F2N3O3S/c1-22(23,24)21-25-19-14-17(26(2)31(28,29)18-6-4-3-5-7-18)8-9-20(19)27(21)15-16-10-12-30-13-11-16/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyDBOBTVLKBBRNAH-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.40
Rot. Bonds6

About N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 11385374) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID11385374
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC NameN-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25F2N3O3S/c1-22(23,24)21-25-19-14-17(26(2)31(28,29)18-6-4-3-5-7-18)8-9-20(19)27(21)15-16-10-12-30-13-11-16/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyDBOBTVLKBBRNAH-UHFFFAOYSA-N
XLogP4.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 11385374) is N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is CN(c1ccc2c(c1)nc(C(C)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is DBOBTVLKBBRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-22(23,24)21-25-19-14-17(26(2)31(28,29)18-6-4-3-5-7-18)8-9-20(19)27(21)15-16-10-12-30-13-11-16/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 449.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 11385374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).