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

C17H23NO3S — CID 6546468

IUPAC1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C17H23NO3S/c1-16(2)13-9-10-17(16,15(19)11-13)12-22(20,21)18(3)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,17-/m1/s1
InChIKeyOPWRQUSOICEUQL-CXAGYDPISA-N
MW321.44 g/mol
LogP2.85
Rot. Bonds4

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

1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide (PubChem CID 6546468) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
PubChem CID6546468
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C17H23NO3S/c1-16(2)13-9-10-17(16,15(19)11-13)12-22(20,21)18(3)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,17-/m1/s1
InChIKeyOPWRQUSOICEUQL-CXAGYDPISA-N
XLogP2.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide
CID 118984395
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide
CID 23430819
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 51121904
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-dipropylmethanesulfonamide
CID 4628525
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-N-methylmethanesulfonamide
CID 6553571
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-ethylphenyl)methanesulfonamide
CID 5268681
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 3034008

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide?
The IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide (CID 6546468) is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide.
What is the SMILES notation for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide?
The canonical SMILES for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide is CN(c1ccccc1)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide?
The InChIKey is OPWRQUSOICEUQL-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23NO3S/c1-16(2)13-9-10-17(16,15(19)11-13)12-22(20,21)18(3)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,17-/m1/s1.
What are the key properties of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide?
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide has a molecular weight of 321.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide is sourced from PubChem (CID 6546468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).