(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one

C20H27NO3S — CID 132553161

IUPAC(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one
SMILESC=C(C)[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@](C)(C1)[C@@H](C)C2=O
InChIInChI=1S/C20H27NO3S/c1-14(2)20-10-11-21(13-19(5,12-20)16(4)18(20)22)25(23,24)17-8-6-15(3)7-9-17/h6-9,16H,1,10-13H2,2-5H3/t16-,19+,20+/m0/s1
InChIKeyZNTSVXOETQRLFJ-PWIZWCRZSA-N
MW361.51 g/mol
LogP3.57
Rot. Bonds3

About (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one

(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one (PubChem CID 132553161) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one.

Molecular Properties

Compound Name(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one
PubChem CID132553161
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one
SMILESC=C(C)[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@](C)(C1)[C@@H](C)C2=O
InChIInChI=1S/C20H27NO3S/c1-14(2)20-10-11-21(13-19(5,12-20)16(4)18(20)22)25(23,24)17-8-6-15(3)7-9-17/h6-9,16H,1,10-13H2,2-5H3/t16-,19+,20+/m0/s1
InChIKeyZNTSVXOETQRLFJ-PWIZWCRZSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.57
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

(4R,4aS,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
CID 11347815
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
CID 11359085
(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one
CID 11404402
(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11472651
(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
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
N-(2-Cyclopentylallyl)-4-methyl-N-((1-methyl-3-oxocyclobutyl)methyl)benzenesulfonamide
CID 74627748
(1R,5S,6S)-1,6-Dimethyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627749

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one?
The IUPAC name of (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one (CID 132553161) is (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one.
What is the SMILES notation for (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one?
The canonical SMILES for (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one is C=C(C)[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@](C)(C1)[C@@H](C)C2=O.
What is the InChIKey of (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one?
The InChIKey is ZNTSVXOETQRLFJ-PWIZWCRZSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-14(2)20-10-11-21(13-19(5,12-20)16(4)18(20)22)25(23,24)17-8-6-15(3)7-9-17/h6-9,16H,1,10-13H2,2-5H3/t16-,19+,20+/m0/s1.
What are the key properties of (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one?
(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one has a molecular weight of 361.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one is sourced from PubChem (CID 132553161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).