(3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one

C18H21NO3S — CID 24949997

IUPAC(3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@]4(C)C(=O)C[C@H]4C[C@@H]3C2)cc1
InChIInChI=1S/C18H21NO3S/c1-12-3-5-16(6-4-12)23(21,22)19-10-13-7-15-8-17(20)18(15,2)9-14(13)11-19/h3-6,9,13,15H,7-8,10-11H2,1-2H3/t13-,15-,18-/m1/s1
InChIKeyUYAQMCUCCVVMGY-DDUZABMNSA-N
MW331.44 g/mol
LogP2.54
Rot. Bonds2

About (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one

(3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one (PubChem CID 24949997) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one.

Molecular Properties

Compound Name(3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one
PubChem CID24949997
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@]4(C)C(=O)C[C@H]4C[C@@H]3C2)cc1
InChIInChI=1S/C18H21NO3S/c1-12-3-5-16(6-4-12)23(21,22)19-10-13-7-15-8-17(20)18(15,2)9-14(13)11-19/h3-6,9,13,15H,7-8,10-11H2,1-2H3/t13-,15-,18-/m1/s1
InChIKeyUYAQMCUCCVVMGY-DDUZABMNSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.54
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-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(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,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
CID 12995811
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
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038
2-(4-Methylphenyl)sulfonyl-4,6-diphenyl-1,3-dihydrocyclopenta[c]pyrrol-5-one
CID 166447950

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one?
The IUPAC name of (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one (CID 24949997) is (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one.
What is the SMILES notation for (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one?
The canonical SMILES for (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one is Cc1ccc(S(=O)(=O)N2CC3=C[C@@]4(C)C(=O)C[C@H]4C[C@@H]3C2)cc1.
What is the InChIKey of (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one?
The InChIKey is UYAQMCUCCVVMGY-DDUZABMNSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-3-5-16(6-4-12)23(21,22)19-10-13-7-15-8-17(20)18(15,2)9-14(13)11-19/h3-6,9,13,15H,7-8,10-11H2,1-2H3/t13-,15-,18-/m1/s1.
What are the key properties of (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one?
(3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[6.3.0.03,6]undec-1-en-4-one is sourced from PubChem (CID 24949997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).