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

C20H25NO3S — CID 139250215

IUPAC(1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(=O)C[C@@H]4CCC/C4=C/[C@@H]3C2)cc1
InChIInChI=1S/C20H25NO3S/c1-14-5-7-20(8-6-14)25(23,24)21-12-17-9-15-3-2-4-16(15)10-19(22)11-18(17)13-21/h5-9,16-18H,2-4,10-13H2,1H3/b15-9-/t16-,17+,18?/m0/s1
InChIKeyAZGACTWLKMABIA-WSUSPUEUSA-N
MW359.49 g/mol
LogP3.32
Rot. Bonds2

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

(1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one (PubChem CID 139250215) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one.

Molecular Properties

Compound Name(1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
PubChem CID139250215
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(=O)C[C@@H]4CCC/C4=C/[C@@H]3C2)cc1
InChIInChI=1S/C20H25NO3S/c1-14-5-7-20(8-6-14)25(23,24)21-12-17-9-15-3-2-4-16(15)10-19(22)11-18(17)13-21/h5-9,16-18H,2-4,10-13H2,1H3/b15-9-/t16-,17+,18?/m0/s1
InChIKeyAZGACTWLKMABIA-WSUSPUEUSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.32
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,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The IUPAC name of (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one (CID 139250215) is (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one.
What is the SMILES notation for (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The canonical SMILES for (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one is Cc1ccc(S(=O)(=O)N2CC3CC(=O)C[C@@H]4CCC/C4=C/[C@@H]3C2)cc1.
What is the InChIKey of (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The InChIKey is AZGACTWLKMABIA-WSUSPUEUSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-5-7-20(8-6-14)25(23,24)21-12-17-9-15-3-2-4-16(15)10-19(22)11-18(17)13-21/h5-9,16-18H,2-4,10-13H2,1H3/b15-9-/t16-,17+,18?/m0/s1.
What are the key properties of (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
(1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one has a molecular weight of 359.49 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one is sourced from PubChem (CID 139250215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).