1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide

C15H27NO4S2 — CID 100834473

IUPAC1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
SMILESCSC[C@](C)(O)CNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C15H27NO4S2/c1-13(2)11-5-6-15(13,12(17)7-11)10-22(19,20)16-8-14(3,18)9-21-4/h11,16,18H,5-10H2,1-4H3/t11-,14+,15-/m0/s1
InChIKeySDZNWBZZIVXOQP-GLQYFDAESA-N
MW349.52 g/mol
LogP1.42
Rot. Bonds7

About 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide (PubChem CID 100834473) has the molecular formula C15H27NO4S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
PubChem CID100834473
Molecular FormulaC15H27NO4S2
Molecular Weight349.52 g/mol
Exact Mass349.14
IUPAC Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
SMILESCSC[C@](C)(O)CNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C15H27NO4S2/c1-13(2)11-5-6-15(13,12(17)7-11)10-22(19,20)16-8-14(3,18)9-21-4/h11,16,18H,5-10H2,1-4H3/t11-,14+,15-/m0/s1
InChIKeySDZNWBZZIVXOQP-GLQYFDAESA-N
XLogP1.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide with MolForge

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Related Compounds

1-(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)-N-((3-methoxytetrahydrothiophen-3-yl)methyl)methanesulfonamide
CID 72717991
N-(2-cyclopropyl-2-hydroxypropyl)-1-(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonamide
CID 76147763
1-(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)-N-(2-hydroxy-2-methyl-3-(methylthio)propyl)methanesulfonamide
CID 76147808
1-(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide
CID 86264335
1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(2-methylpropyl)methanesulfonamide
CID 23244664
2-({[(7,7-Dimethyl-2-oxobicyclo[2.2.1]heptyl)methyl]sulfonyl}amino)acetic acid
CID 4547715
7,7-Dimethyl-1-{[(methylamino)sulfonyl]methyl}bicyclo[2.2.1]heptan-2-one
CID 13547886
(7,7-Dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethanamine
CID 13574736
2-[(7,7-Dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 19358780
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024
(2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate
CID 57003661
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid
CID 67694653

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
The IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide (CID 100834473) is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide.
What is the SMILES notation for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
The canonical SMILES for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide is CSC[C@](C)(O)CNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C.
What is the InChIKey of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
The InChIKey is SDZNWBZZIVXOQP-GLQYFDAESA-N. The full InChI is InChI=1S/C15H27NO4S2/c1-13(2)11-5-6-15(13,12(17)7-11)10-22(19,20)16-8-14(3,18)9-21-4/h11,16,18H,5-10H2,1-4H3/t11-,14+,15-/m0/s1.
What are the key properties of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide has a molecular weight of 349.52 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide is sourced from PubChem (CID 100834473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).