[(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate

C26H34N2O4S — CID 71518807

IUPAC[(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate
SMILESCCN(CC)[C@@H]1[C@@H](COC(C)=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C26H34N2O4S/c1-5-27(6-2)26-23(17-32-19(4)29)22-16-28(25(24(22)26)20-10-8-7-9-11-20)33(30,31)21-14-12-18(3)13-15-21/h7-15,22-26H,5-6,16-17H2,1-4H3/t22-,23+,24+,25-,26-/m1/s1
InChIKeyPQURKQAWKXFNBI-RSFKBIFASA-N
MW470.64 g/mol
LogP3.88
Rot. Bonds8

About [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate

[(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate (PubChem CID 71518807) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate
PubChem CID71518807
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name[(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate
SMILESCCN(CC)[C@@H]1[C@@H](COC(C)=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C26H34N2O4S/c1-5-27(6-2)26-23(17-32-19(4)29)22-16-28(25(24(22)26)20-10-8-7-9-11-20)33(30,31)21-14-12-18(3)13-15-21/h7-15,22-26H,5-6,16-17H2,1-4H3/t22-,23+,24+,25-,26-/m1/s1
InChIKeyPQURKQAWKXFNBI-RSFKBIFASA-N
XLogP3.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate with MolForge

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Related Compounds

[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate
CID 42597733
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one
CID 25135336
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
The IUPAC name of [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate (CID 71518807) is [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
The canonical SMILES for [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate is CCN(CC)[C@@H]1[C@@H](COC(C)=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)[C@H]21.
What is the InChIKey of [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
The InChIKey is PQURKQAWKXFNBI-RSFKBIFASA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-5-27(6-2)26-23(17-32-19(4)29)22-16-28(25(24(22)26)20-10-8-7-9-11-20)33(30,31)21-14-12-18(3)13-15-21/h7-15,22-26H,5-6,16-17H2,1-4H3/t22-,23+,24+,25-,26-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
[(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate has a molecular weight of 470.64 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,7S)-7-(diethylamino)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate is sourced from PubChem (CID 71518807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).