(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one

C19H21NO3S — CID 139189316

IUPAC(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one
SMILESC=C1C[C@H]2C(=O)C=C[C@]3(C)[C@H]2[C@H]1CN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-12-4-6-14(7-5-12)24(22,23)20-11-16-13(2)10-15-17(21)8-9-19(20,3)18(15)16/h4-9,15-16,18H,2,10-11H2,1,3H3/t15-,16-,18+,19+/m0/s1
InChIKeySRDGBTLYIUXZSH-RNIPGJKVSA-N
MW343.45 g/mol
LogP2.71
Rot. Bonds2

About (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one

(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one (PubChem CID 139189316) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one.

Molecular Properties

Compound Name(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one
PubChem CID139189316
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one
SMILESC=C1C[C@H]2C(=O)C=C[C@]3(C)[C@H]2[C@H]1CN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-12-4-6-14(7-5-12)24(22,23)20-11-16-13(2)10-15-17(21)8-9-19(20,3)18(15)16/h4-9,15-16,18H,2,10-11H2,1,3H3/t15-,16-,18+,19+/m0/s1
InChIKeySRDGBTLYIUXZSH-RNIPGJKVSA-N
XLogP2.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
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
[(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
2-Tosyl-2,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5(1H)-one
CID 9838502
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978
(6aR)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10827437

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one?
The IUPAC name of (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one (CID 139189316) is (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one.
What is the SMILES notation for (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one?
The canonical SMILES for (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one is C=C1C[C@H]2C(=O)C=C[C@]3(C)[C@H]2[C@H]1CN3S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one?
The InChIKey is SRDGBTLYIUXZSH-RNIPGJKVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-4-6-14(7-5-12)24(22,23)20-11-16-13(2)10-15-17(21)8-9-19(20,3)18(15)16/h4-9,15-16,18H,2,10-11H2,1,3H3/t15-,16-,18+,19+/m0/s1.
What are the key properties of (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one?
(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one has a molecular weight of 343.45 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one is sourced from PubChem (CID 139189316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).