1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide

C18H22F3NO3S — CID 2740786

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C18H22F3NO3S/c1-16(2)14-7-8-17(16,15(23)9-14)11-26(24,25)22-10-12-3-5-13(6-4-12)18(19,20)21/h3-6,14,22H,7-11H2,1-2H3
InChIKeySEHQQNBIOCOQDG-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.52
Rot. Bonds5

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide (PubChem CID 2740786) has the molecular formula C18H22F3NO3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
PubChem CID2740786
Molecular FormulaC18H22F3NO3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C18H22F3NO3S/c1-16(2)14-7-8-17(16,15(23)9-14)11-26(24,25)22-10-12-3-5-13(6-4-12)18(19,20)21/h3-6,14,22H,7-11H2,1-2H3
InChIKeySEHQQNBIOCOQDG-UHFFFAOYSA-N
XLogP3.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide (CID 2740786) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)C2.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is SEHQQNBIOCOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3S/c1-16(2)14-7-8-17(16,15(23)9-14)11-26(24,25)22-10-12-3-5-13(6-4-12)18(19,20)21/h3-6,14,22H,7-11H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide has a molecular weight of 389.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 2740786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).