(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one

C21H27NO3S — CID 139250216

IUPAC(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESC/C1=C2\CCC[C@H]2CC(=O)CC2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C21H27NO3S/c1-14-6-8-19(9-7-14)26(24,25)22-12-17-11-18(23)10-16-4-3-5-20(16)15(2)21(17)13-22/h6-9,16-17,21H,3-5,10-13H2,1-2H3/b20-15-/t16-,17?,21-/m0/s1
InChIKeyGBVIEPYHSURJNI-IAKHWIBKSA-N
MW373.52 g/mol
LogP3.71
Rot. Bonds2

About (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one

(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one (PubChem CID 139250216) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one.

Molecular Properties

Compound Name(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
PubChem CID139250216
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESC/C1=C2\CCC[C@H]2CC(=O)CC2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C21H27NO3S/c1-14-6-8-19(9-7-14)26(24,25)22-12-17-11-18(23)10-16-4-3-5-20(16)15(2)21(17)13-22/h6-9,16-17,21H,3-5,10-13H2,1-2H3/b20-15-/t16-,17?,21-/m0/s1
InChIKeyGBVIEPYHSURJNI-IAKHWIBKSA-N
XLogP3.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.71
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

2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892
N,N-diethyl-4-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 162671082
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 145927376
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
1-[4-(Trifluoromethyl)phenyl]sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067095
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 12997090
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113

Frequently Asked Questions

What is the IUPAC name of (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The IUPAC name of (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one (CID 139250216) is (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one.
What is the SMILES notation for (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The canonical SMILES for (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one is C/C1=C2\CCC[C@H]2CC(=O)CC2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12.
What is the InChIKey of (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The InChIKey is GBVIEPYHSURJNI-IAKHWIBKSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-14-6-8-19(9-7-14)26(24,25)22-12-17-11-18(23)10-16-4-3-5-20(16)15(2)21(17)13-22/h6-9,16-17,21H,3-5,10-13H2,1-2H3/b20-15-/t16-,17?,21-/m0/s1.
What are the key properties of (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one has a molecular weight of 373.52 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one is sourced from PubChem (CID 139250216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).