[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate

C25H27NO4S — CID 177467500

IUPAC[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate
SMILESCC(=O)OC1=C(Cc2ccccc2)C2C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]13C2
InChIInChI=1S/C25H27NO4S/c1-17-8-10-22(11-9-17)31(28,29)26-15-21-13-20-14-25(21,16-26)24(30-18(2)27)23(20)12-19-6-4-3-5-7-19/h3-11,20-21H,12-16H2,1-2H3/t20?,21-,25-/m0/s1
InChIKeyYWOYALDJBIAUPQ-RMNROZGZSA-N
MW437.56 g/mol
LogP4.09
Rot. Bonds5

About [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate

[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate (PubChem CID 177467500) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate
PubChem CID177467500
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate
SMILESCC(=O)OC1=C(Cc2ccccc2)C2C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]13C2
InChIInChI=1S/C25H27NO4S/c1-17-8-10-22(11-9-17)31(28,29)26-15-21-13-20-14-25(21,16-26)24(30-18(2)27)23(20)12-19-6-4-3-5-7-19/h3-11,20-21H,12-16H2,1-2H3/t20?,21-,25-/m0/s1
InChIKeyYWOYALDJBIAUPQ-RMNROZGZSA-N
XLogP4.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
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CID 139093823
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane
CID 134956224
[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate
CID 122394104
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171142770

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate?
The IUPAC name of [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate (CID 177467500) is [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate.
What is the SMILES notation for [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate?
The canonical SMILES for [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate is CC(=O)OC1=C(Cc2ccccc2)C2C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]13C2.
What is the InChIKey of [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate?
The InChIKey is YWOYALDJBIAUPQ-RMNROZGZSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-17-8-10-22(11-9-17)31(28,29)26-15-21-13-20-14-25(21,16-26)24(30-18(2)27)23(20)12-19-6-4-3-5-7-19/h3-11,20-21H,12-16H2,1-2H3/t20?,21-,25-/m0/s1.
What are the key properties of [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate?
[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate has a molecular weight of 437.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate is sourced from PubChem (CID 177467500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).