1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone

C16H19NO3S — CID 10686030

IUPAC1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-7-14(8-4-11)21(19,20)17-13-5-9-15(12(2)18)16(17)10-6-13/h3-4,7-9,13,16H,5-6,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyKOPSNDGYBMPRDF-BBRMVZONSA-N
MW305.40 g/mol
LogP2.44
Rot. Bonds3

About 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone

1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone (PubChem CID 10686030) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
PubChem CID10686030
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-7-14(8-4-11)21(19,20)17-13-5-9-15(12(2)18)16(17)10-6-13/h3-4,7-9,13,16H,5-6,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyKOPSNDGYBMPRDF-BBRMVZONSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone with MolForge

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Related Compounds

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1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
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4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
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1-[4-[2-(Pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 47081077
(3aS,9bS)-6-methyl-3-methylidene-1-(4-methylphenyl)sulfonyl-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
CID 162675469

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone (CID 10686030) is 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone is CC(=O)C1=CC[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone?
The InChIKey is KOPSNDGYBMPRDF-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-3-7-14(8-4-11)21(19,20)17-13-5-9-15(12(2)18)16(17)10-6-13/h3-4,7-9,13,16H,5-6,10H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone?
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone has a molecular weight of 305.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone is sourced from PubChem (CID 10686030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).