(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C27H35NO4S — CID 146423125

IUPAC(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.C[C@H]1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19N.C10H16O4S/c1-14-12-13-18(14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11,14,17H,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t14-;7-,10-/m00/s1
InChIKeyWTJUXIVJCJSBMN-IMWBMVJGSA-N
MW469.65 g/mol
LogP5.14
Rot. Bonds5

About (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 146423125) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID146423125
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.C[C@H]1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19N.C10H16O4S/c1-14-12-13-18(14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11,14,17H,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t14-;7-,10-/m00/s1
InChIKeyWTJUXIVJCJSBMN-IMWBMVJGSA-N
XLogP5.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
[(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
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;N-[(2R,6S)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 3246666
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 51121904
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
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 146423125) is (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.C[C@H]1CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is WTJUXIVJCJSBMN-IMWBMVJGSA-N. The full InChI is InChI=1S/C17H19N.C10H16O4S/c1-14-12-13-18(14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11,14,17H,12-13H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t14-;7-,10-/m00/s1.
What are the key properties of (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 469.65 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 146423125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).