(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C18H16BrNO4S — CID 51460619

IUPAC(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](S(=O)(=O)c1ccc(Br)cc1)C(=O)N2
InChIInChI=1S/C18H16BrNO4S/c1-18-10-14(13-4-2-3-5-15(13)24-18)16(17(21)20-18)25(22,23)12-8-6-11(19)7-9-12/h2-9,14,16H,10H2,1H3,(H,20,21)/t14-,16-,18-/m0/s1
InChIKeyFEAIIMRPTFULDF-ZVZYQTTQSA-N
MW422.30 g/mol
LogP3.00
Rot. Bonds2

About (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 51460619) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID51460619
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Name(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](S(=O)(=O)c1ccc(Br)cc1)C(=O)N2
InChIInChI=1S/C18H16BrNO4S/c1-18-10-14(13-4-2-3-5-15(13)24-18)16(17(21)20-18)25(22,23)12-8-6-11(19)7-9-12/h2-9,14,16H,10H2,1H3,(H,20,21)/t14-,16-,18-/m0/s1
InChIKeyFEAIIMRPTFULDF-ZVZYQTTQSA-N
XLogP3.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 51460619) is (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is C[C@@]12C[C@@H](c3ccccc3O1)[C@H](S(=O)(=O)c1ccc(Br)cc1)C(=O)N2.
What is the InChIKey of (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is FEAIIMRPTFULDF-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c1-18-10-14(13-4-2-3-5-15(13)24-18)16(17(21)20-18)25(22,23)12-8-6-11(19)7-9-12/h2-9,14,16H,10H2,1H3,(H,20,21)/t14-,16-,18-/m0/s1.
What are the key properties of (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 422.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 51460619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).