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

C18H22F3NO3S — CID 7222198

IUPAC1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(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/t14-,17-/m0/s1
InChIKeySEHQQNBIOCOQDG-YOEHRIQHSA-N
MW389.44 g/mol
LogP3.52
Rot. Bonds5

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

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide (PubChem CID 7222198) has the molecular formula C18H22F3NO3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
PubChem CID7222198
Molecular FormulaC18H22F3NO3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(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/t14-,17-/m0/s1
InChIKeySEHQQNBIOCOQDG-YOEHRIQHSA-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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Related Compounds

7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508407
1-[(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 74224777
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 124631888
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 98094851
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 164642997
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
CID 100834467
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)ethyl]methanesulfonamide
CID 23314693
3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
CID 135389995
(1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 24948390

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide (CID 7222198) is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)C2.
What is the InChIKey of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is SEHQQNBIOCOQDG-YOEHRIQHSA-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/t14-,17-/m0/s1.
What are the key properties of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
1-[(1R,4S)-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-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 7222198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).