(1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one

C22H29NO3S — CID 132553163

IUPAC(1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one
SMILESC=C(C)[C@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@]3(CCCC[C@H]3C1=O)C2
InChIInChI=1S/C22H29NO3S/c1-16(2)22-12-13-23(27(25,26)18-9-7-17(3)8-10-18)15-21(14-22)11-5-4-6-19(21)20(22)24/h7-10,19H,1,4-6,11-15H2,2-3H3/t19-,21-,22+/m0/s1
InChIKeyIWQLUOOOJZNDIR-ILWGZMRPSA-N
MW387.55 g/mol
LogP4.10
Rot. Bonds3

About (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one

(1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one (PubChem CID 132553163) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one.

Molecular Properties

Compound Name(1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one
PubChem CID132553163
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one
SMILESC=C(C)[C@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@]3(CCCC[C@H]3C1=O)C2
InChIInChI=1S/C22H29NO3S/c1-16(2)22-12-13-23(27(25,26)18-9-7-17(3)8-10-18)15-21(14-22)11-5-4-6-19(21)20(22)24/h7-10,19H,1,4-6,11-15H2,2-3H3/t19-,21-,22+/m0/s1
InChIKeyIWQLUOOOJZNDIR-ILWGZMRPSA-N
XLogP4.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.10
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

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CID 57341204
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4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
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CID 171355643
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one?
The IUPAC name of (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one (CID 132553163) is (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one.
What is the SMILES notation for (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one?
The canonical SMILES for (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one is C=C(C)[C@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@]3(CCCC[C@H]3C1=O)C2.
What is the InChIKey of (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one?
The InChIKey is IWQLUOOOJZNDIR-ILWGZMRPSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-16(2)22-12-13-23(27(25,26)18-9-7-17(3)8-10-18)15-21(14-22)11-5-4-6-19(21)20(22)24/h7-10,19H,1,4-6,11-15H2,2-3H3/t19-,21-,22+/m0/s1.
What are the key properties of (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one?
(1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one has a molecular weight of 387.55 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S)-11-(4-methylphenyl)sulfonyl-8-prop-1-en-2-yl-11-azatricyclo[6.4.1.01,6]tridecan-7-one is sourced from PubChem (CID 132553163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).