(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one

C20H23NO3S — CID 139190316

IUPAC(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@@]34[C@@H]5C=C[C@@H](C5)[C@@H]3CCC[C@@H]24)cc1
InChIInChI=1S/C20H23NO3S/c1-13-5-9-16(10-6-13)25(23,24)21-12-19(22)20-15-8-7-14(11-15)17(20)3-2-4-18(20)21/h5-10,14-15,17-18H,2-4,11-12H2,1H3/t14-,15+,17-,18+,20-/m0/s1
InChIKeyVFWCDHFVYBLIRU-HOXSDCPRSA-N
MW357.48 g/mol
LogP2.93
Rot. Bonds2

About (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one

(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one (PubChem CID 139190316) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one.

Molecular Properties

Compound Name(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
PubChem CID139190316
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@@]34[C@@H]5C=C[C@@H](C5)[C@@H]3CCC[C@@H]24)cc1
InChIInChI=1S/C20H23NO3S/c1-13-5-9-16(10-6-13)25(23,24)21-12-19(22)20-15-8-7-14(11-15)17(20)3-2-4-18(20)21/h5-10,14-15,17-18H,2-4,11-12H2,1H3/t14-,15+,17-,18+,20-/m0/s1
InChIKeyVFWCDHFVYBLIRU-HOXSDCPRSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.93
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-[(1S,2R,5R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]cyclohexan-1-one
CID 42627936
(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
11-Methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 74370953
(3R,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
CID 102229454
(3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
CID 102229455
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
(2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one
CID 134999856
8,8,11-Trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013195
8,11-Dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013196
(3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one
CID 135024001
(3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one
CID 138980378
(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936060

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one?
The IUPAC name of (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) is (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one.
What is the SMILES notation for (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one?
The canonical SMILES for (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)[C@@]34[C@@H]5C=C[C@@H](C5)[C@@H]3CCC[C@@H]24)cc1.
What is the InChIKey of (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one?
The InChIKey is VFWCDHFVYBLIRU-HOXSDCPRSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13-5-9-16(10-6-13)25(23,24)21-12-19(22)20-15-8-7-14(11-15)17(20)3-2-4-18(20)21/h5-10,14-15,17-18H,2-4,11-12H2,1H3/t14-,15+,17-,18+,20-/m0/s1.
What are the key properties of (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one?
(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one has a molecular weight of 357.48 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one is sourced from PubChem (CID 139190316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).