4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C22H24BrNO4S — CID 18559757

IUPAC4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(c3cc(Br)ccc3O1)C(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C22H24BrNO4S/c1-21(2,3)13-5-8-15(9-6-13)29(26,27)19-17-12-22(4,24-20(19)25)28-18-10-7-14(23)11-16(17)18/h5-11,17,19H,12H2,1-4H3,(H,24,25)
InChIKeyZUUBNLHRPQOOTA-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.30
Rot. Bonds2

About 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 18559757) has the molecular formula C22H24BrNO4S and a molecular weight of 478.41 g/mol. Its IUPAC name is 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID18559757
Molecular FormulaC22H24BrNO4S
Molecular Weight478.41 g/mol
Exact Mass477.06
IUPAC Name4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(c3cc(Br)ccc3O1)C(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C22H24BrNO4S/c1-21(2,3)13-5-8-15(9-6-13)29(26,27)19-17-12-22(4,24-20(19)25)28-18-10-7-14(23)11-16(17)18/h5-11,17,19H,12H2,1-4H3,(H,24,25)
InChIKeyZUUBNLHRPQOOTA-UHFFFAOYSA-N
XLogP4.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 18559757) is 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(c3cc(Br)ccc3O1)C(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2.
What is the InChIKey of 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is ZUUBNLHRPQOOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4S/c1-21(2,3)13-5-8-15(9-6-13)29(26,27)19-17-12-22(4,24-20(19)25)28-18-10-7-14(23)11-16(17)18/h5-11,17,19H,12H2,1-4H3,(H,24,25).
What are the key properties of 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 478.41 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-12-(4-tert-butylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 18559757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).