(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one

C17H19NO3S — CID 166447841

IUPAC(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one
SMILESCc1ccc(S(=O)(=O)N2CC3C[C@H]4C=C[C@@H]3[C@@H]2CC4=O)cc1
InChIInChI=1S/C17H19NO3S/c1-11-2-5-14(6-3-11)22(20,21)18-10-13-8-12-4-7-15(13)16(18)9-17(12)19/h2-7,12-13,15-16H,8-10H2,1H3/t12-,13?,15+,16+/m1/s1
InChIKeyDCXNICBKZVKPHL-GEGQUWTFSA-N
MW317.41 g/mol
LogP2.15
Rot. Bonds2

About (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one

(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one (PubChem CID 166447841) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one.

Molecular Properties

Compound Name(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one
PubChem CID166447841
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one
SMILESCc1ccc(S(=O)(=O)N2CC3C[C@H]4C=C[C@@H]3[C@@H]2CC4=O)cc1
InChIInChI=1S/C17H19NO3S/c1-11-2-5-14(6-3-11)22(20,21)18-10-13-8-12-4-7-15(13)16(18)9-17(12)19/h2-7,12-13,15-16H,8-10H2,1H3/t12-,13?,15+,16+/m1/s1
InChIKeyDCXNICBKZVKPHL-GEGQUWTFSA-N
XLogP2.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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9-(4-Methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
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2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
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CID 46930113
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
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CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038
(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one?
The IUPAC name of (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one (CID 166447841) is (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one.
What is the SMILES notation for (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one?
The canonical SMILES for (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one is Cc1ccc(S(=O)(=O)N2CC3C[C@H]4C=C[C@@H]3[C@@H]2CC4=O)cc1.
What is the InChIKey of (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one?
The InChIKey is DCXNICBKZVKPHL-GEGQUWTFSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-2-5-14(6-3-11)22(20,21)18-10-13-8-12-4-7-15(13)16(18)9-17(12)19/h2-7,12-13,15-16H,8-10H2,1H3/t12-,13?,15+,16+/m1/s1.
What are the key properties of (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one?
(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one has a molecular weight of 317.41 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one is sourced from PubChem (CID 166447841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).