(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one

C19H21NO3S — CID 102478669

IUPAC(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@@]34[C@@H]5C=C[C@@H](C5)[C@@H]3CC[C@@H]24)cc1
InChIInChI=1S/C19H21NO3S/c1-12-2-6-15(7-3-12)24(22,23)20-11-18(21)19-14-5-4-13(10-14)16(19)8-9-17(19)20/h2-7,13-14,16-17H,8-11H2,1H3/t13-,14+,16-,17+,19-/m0/s1
InChIKeyAFUADQWLJLTQSY-JLFGJHNZSA-N
MW343.45 g/mol
LogP2.54
Rot. Bonds2

About (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one

(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one (PubChem CID 102478669) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one.

Molecular Properties

Compound Name(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
PubChem CID102478669
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@@]34[C@@H]5C=C[C@@H](C5)[C@@H]3CC[C@@H]24)cc1
InChIInChI=1S/C19H21NO3S/c1-12-2-6-15(7-3-12)24(22,23)20-11-18(21)19-14-5-4-13(10-14)16(19)8-9-17(19)20/h2-7,13-14,16-17H,8-11H2,1H3/t13-,14+,16-,17+,19-/m0/s1
InChIKeyAFUADQWLJLTQSY-JLFGJHNZSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-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

(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
CID 139190316
(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
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone
CID 134833190
(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
CID 134955033
(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde
CID 137288442
(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 154710349
(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one
CID 166447841
1,7,7-Trimethyl-3-[4-(1-pyrrolidinylsulfonyl)benzylidene]bicyclo[2.2.1]heptan-2-one
CID 45035102
1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
CID 101362851
(2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
CID 101362853
(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one
CID 102478668
(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980800

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one?
The IUPAC name of (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one (CID 102478669) is (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one.
What is the SMILES notation for (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one?
The canonical SMILES for (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)[C@@]34[C@@H]5C=C[C@@H](C5)[C@@H]3CC[C@@H]24)cc1.
What is the InChIKey of (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one?
The InChIKey is AFUADQWLJLTQSY-JLFGJHNZSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-2-6-15(7-3-12)24(22,23)20-11-18(21)19-14-5-4-13(10-14)16(19)8-9-17(19)20/h2-7,13-14,16-17H,8-11H2,1H3/t13-,14+,16-,17+,19-/m0/s1.
What are the key properties of (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one?
(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one has a molecular weight of 343.45 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 (1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one is sourced from PubChem (CID 102478669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).