N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C25H28FN3O3S — CID 55914535

IUPACN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NC(Cn1cnc3ccccc31)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C25H28FN3O3S/c1-24(2)18-11-12-25(24,23(30)13-18)15-33(31,32)28-21(17-7-9-19(26)10-8-17)14-29-16-27-20-5-3-4-6-22(20)29/h3-10,16,18,21,28H,11-15H2,1-2H3
InChIKeyCOJIWDYSFKKWDY-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.23
Rot. Bonds7

About N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 55914535) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
PubChem CID55914535
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC NameN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NC(Cn1cnc3ccccc31)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C25H28FN3O3S/c1-24(2)18-11-12-25(24,23(30)13-18)15-33(31,32)28-21(17-7-9-19(26)10-8-17)14-29-16-27-20-5-3-4-6-22(20)29/h3-10,16,18,21,28H,11-15H2,1-2H3
InChIKeyCOJIWDYSFKKWDY-UHFFFAOYSA-N
XLogP4.23
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 55914535) is N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)NC(Cn1cnc3ccccc31)c1ccc(F)cc1)C(=O)C2.
What is the InChIKey of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The InChIKey is COJIWDYSFKKWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-24(2)18-11-12-25(24,23(30)13-18)15-33(31,32)28-21(17-7-9-19(26)10-8-17)14-29-16-27-20-5-3-4-6-22(20)29/h3-10,16,18,21,28H,11-15H2,1-2H3.
What are the key properties of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 469.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 55914535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).