1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C17H20N2O3S — CID 4914612

IUPAC1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)n1cnc3ccccc31)C(=O)C2
InChIInChI=1S/C17H20N2O3S/c1-16(2)12-7-8-17(16,15(20)9-12)10-23(21,22)19-11-18-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXVOACLDTKBWBQW-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.61
Rot. Bonds3

About 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 4914612) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID4914612
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)n1cnc3ccccc31)C(=O)C2
InChIInChI=1S/C17H20N2O3S/c1-16(2)12-7-8-17(16,15(20)9-12)10-23(21,22)19-11-18-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXVOACLDTKBWBQW-UHFFFAOYSA-N
XLogP2.61
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 4914612) is 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)n1cnc3ccccc31)C(=O)C2.
What is the InChIKey of 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is XVOACLDTKBWBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-16(2)12-7-8-17(16,15(20)9-12)10-23(21,22)19-11-18-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 332.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 4914612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).