(1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one

C21H27NO3S — CID 132553156

IUPAC(1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(C4=CCCC4)C[C@@](C)(CC3=O)C2)cc1
InChIInChI=1S/C21H27NO3S/c1-16-7-9-18(10-8-16)26(24,25)22-12-11-21(17-5-3-4-6-17)14-20(2,15-22)13-19(21)23/h5,7-10H,3-4,6,11-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyYIVSPUOHPZBLDM-NHCUHLMSSA-N
MW373.52 g/mol
LogP3.86
Rot. Bonds3

About (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one

(1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one (PubChem CID 132553156) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one.

Molecular Properties

Compound Name(1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one
PubChem CID132553156
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(C4=CCCC4)C[C@@](C)(CC3=O)C2)cc1
InChIInChI=1S/C21H27NO3S/c1-16-7-9-18(10-8-16)26(24,25)22-12-11-21(17-5-3-4-6-17)14-20(2,15-22)13-19(21)23/h5,7-10H,3-4,6,11-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyYIVSPUOHPZBLDM-NHCUHLMSSA-N
XLogP3.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.86
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

4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
CID 11359085
(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 11681982
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
CID 23629180
(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one
CID 24949996
3a-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 46909843
(6aS)-2-(4-methylphenyl)sulfonyl-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 49780950
1-(4-Methylbenzene-1-sulfonyl)-5,5-diphenylazepan-4-one
CID 54671601
1-Methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627740
1-Ethyl-5-methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627741
(1R,5S,6S)-1,6-Dimethyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627749
1-Cyclopentyl-5-methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627752

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one?
The IUPAC name of (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one (CID 132553156) is (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one.
What is the SMILES notation for (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one?
The canonical SMILES for (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one is Cc1ccc(S(=O)(=O)N2CC[C@]3(C4=CCCC4)C[C@@](C)(CC3=O)C2)cc1.
What is the InChIKey of (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one?
The InChIKey is YIVSPUOHPZBLDM-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16-7-9-18(10-8-16)26(24,25)22-12-11-21(17-5-3-4-6-17)14-20(2,15-22)13-19(21)23/h5,7-10H,3-4,6,11-15H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one?
(1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one has a molecular weight of 373.52 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one is sourced from PubChem (CID 132553156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).